Spectroscopy April 2012 Volume 27 Number 4

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April 2012 Volume 27 Number 4 www.spectroscopyonline.com

FT-IR and Raman
Analysis of Automotive
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Hit-and-Run Accidents
High-Brightness Lasers for
Confocal Raman Spectroscopy
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CONTENTS
Spectroscopy (ISSN 0887- 6703 [print], ISSN 1939-1900 [digi tal ]) is published monthl y by Advanstar Communications, Inc.,
131 West First Street, Duluth, MN 55802-2065. Spectroscopy is distributed free of charge to users and specifiers of spectroscopic
equipment in the Uni ted States. Spectroscopy is available on a paid subscription basis to nonquali fied readers at the rate of:
U.S. and possessions: 1 year (12 issues), $74.95; 2 years (24 issues), $134.50. Canada/Mexico: 1 year, $95; 2 years, $150. International:
1 year (12 issues), $140; 2 years (24 issues), $250. Periodicals postage paid at Duluth, MN 55806 and at addi tional mailing
of fices. POSTMASTER: Send address changes to Spectroscopy, P.O. Box 6196, Duluth, MN 55806- 6196. PUBLICATIONS MAIL
AGREEMENT NO. 40612608, Return Undeli verable Canadian Addresses to: Pi tney Bowes, P. O. Box 25542, London, ON N6C
6B2, CANADA. Canadian GST number: R-124213133RT001. Printed in the U. S. A.
www. spect roscopyonl i ne. com

April 2012 Volume 27 Number 4 www.spectroscopyonline.com
FT-IR and Raman
Analysis of Automotive
Coatings Following Hit-
and-Run Accidents
High-Brightness Lasers for
Confocal Raman Spectroscopy
Using the Interference
Standard Method to Improve
Accuracy in ICP-MS
ON THF WFB
WEB SEMINARS
Measuring Color by UVvis
Spectroscopy: A Tutorial
David F. Wyb|e and /rt Springteen, /vian
Techno|ogie and the Focheter lntitute ol
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Elemental Speciation Made Easy
and Robust with Separations
(HPLC and GC) Systems Interfaced
to an Agilent ICP-MS
Jonathan Ta|bott, PhD, /pp|ication Fngineer,
/tomic Spectrocopy
FT-IR as a Process Analytical Tool for
Process Understanding and Control
Jim Fydza|, Senior lnvetigator,
C|aoSmithK|ine
Register free for live or on demand events:
spectroscopyonline.com/webseminars
MASS SPECTROMETRY
ln a new roundtab|e, epert dicu the
power and verati|ity ol ma pectrometry
(MS) that ma|e it an ana|ytica| technique ol
choice in the |aboratory.
spectroscopyonline.com/TechForum
Join the
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on Lin|edln
DFP/FTMFNTS
New Spectrum . . . . . . . . . . . . . . . . . . . 12
Product Feource . . . . . . . . . . . . . . . . 50
Ca|endar . . . . . . . . . . . . . . . . . . . . . . . . . 54
Short Coure . . . . . . . . . . . . . . . . . . . . 5o
/d lnde . . . . . . . . . . . . . . . . . . . . . . . . . 57
Spectrocopy Spot|ight . . . . . . . . . . . . . 58
Apri l 2012
vo| ume 27 Number 4
vO|uvt z; nuvst|
/|||| zoiz
Co|umn

16
Maxwells Equations, Part VI
Feu|t are genera|ized lrom the |at inta||ment and conideration are made lor how it
app|ie to one ol Mawe|| equation.
David W. Ball

22
Is Cloud Computing Right for Your Laboratory . . . or Are You
Living in Cloud Cuckoo Land?
/ dicuion ol the variou option lor c|oud computing, avoiding the mar|eting hype and
locuing on the potentia| advantage and diadvantage lor your |aboratory
R.D. McDowall
30
Advantages of High-Brightness Lasers in Confocal Raman Spectroscopy
The theoretica| and eperimenta| dillerence between high-brightne and |ow-brightne
|aer ued in a diperive conloca| Faman microcope ytem are compared.
Dick Wieboldt
/rtic|e
Discriminating Paints with Different Clay Additives in 36
Forensic Analysis of Automotive Coatings by FT-IR
and Raman Spectroscopy
/n invetigation ol the dillerent |ind ol c|ay ued a paint additive with the goa| ol
dicriminating the paint
Jungang Lv, Jimin Feng, Yong Liu, Zhaohong Wang, Meng Zhao, Yanming Cai, and
Rongguang Shi
Improving Accuracy in Inductively Coupled PlasmaQuadrupole 44
Mass Spectrometry: The Interference Standard Method
/n approach lor dea|ing with one ol the main |imitation ol lCP-MS, |ow enitivity and
accuracy caued by pectra| interlerence
George L. Donati, Renata S. Amais, and Joaquim A. Nbrega
Cover image courtey ol
Cetty lmage.
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Editorial Advisory Board
Ramon M. Barnes University of Massachusetts
Paul N. Bourassa Blue Moon Inc.
Deborah Bradshaw Consultant
Kenneth L. Busch Wyvern Associates
Ashok L. Cholli Polnox Corporation
David M. Coleman Wayne State University
Bruce Hudson Syracuse University
David Lankin University of Illinois at Chicago,
College of Pharmacy
Barbara S. Larsen DuPont Central Research
and Development
Ian R. Lewis Kaiser Optical Systems
Jeffrey Hirsch Thermo Fisher Scientific
Howard Mark Mark Electronics
R.D. McDowall McDowall Consulting
Gary McGeorge Bristol-Myers Squibb
Linda Baine McGown Rensselaer Polytechnic Institute
Robert G. Messerschmidt Rare Light, Inc.
Francis M. Mirabella Jr. Mirabella Practical Consulting
Solutions, Inc.
John Monti Montgomery College
Michael L. Myrick University of South Carolina
John W. Olesik The Ohio State University
Jim Rydzak GlaxoSmithKline
Jerome Workman Jr. Unity Scientific
Contributing Editors:
Fran Adar Horiba Jobin Yvon
David W. Ball Cleveland State University
Kenneth L. Busch Wyvern Associates
Howard Mark Mark Electronics
Volker Thomsen Consultant
Jerome Workman Jr. Unity Scientific
Spectroscopys Editorial Advisory Board is a group of distinguished individuals
assembled to help the publication fulfill its editorial mission to promote the effective
use of spectroscopic technology as a practical research and measurement tool.
With recognized expertise in a wide range of technique and application areas, board
members perform a range of functions, such as reviewing manuscripts, suggesting
authors and topics for coverage, and providing the editor with general direction and
feedback. We are indebted to these scientists for their contributions to the publication
and to the spectroscopy community as a whole.
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News Spectrum
People most often think of gargantuan systems that cost
millions of dollars when someone mentions nuclear
magnetic resonance (NMR) spectroscopy. However,
benchtop NMR systems have grown to become a major
market segment due in large part to demand from the
agriculture and food industry. There is also significantly
more competition in the benchtop NMR market than
the traditional high-field NMR market.
Benchtop NMR systems
make use of a fixed magnet, as
opposed to a superconducting
magnet for high-field systems.
This design has allowed
manufacturers to develop
very compact benchtop NMR
systems that cost a fraction of
their bigger brothers. Benchtop
NMR eliminates the need for solvents and sample
preparation associated with Soxhlet extraction. In
contrast to near-infrared (NIR) spectroscopy, NMR
analysis probes throughout the bulk of a sample,
whereas NIR only analyzes the surface, making NMR
better for inhomogeneous samples that are common in
the agriculture and food industry. These advantages
have helped benchtop NMR become a widely accepted
technique in the industry over the past decade.
Similar to the high-field NMR market, a select few
vendors, namely Bruker and Oxford Instruments,
dominate the benchtop NMR market. Unlike the
high-field market, however, there are a handful
of small companies that compete in the benchtop
NMR system market as well. The agriculture and
food portion of the benchtop
NMR market was worth close to
$40 million in 2011, and should
continue to see high single-digit
growth going forward.
The foregoing data were
extracted from SDis market
analysis and perspectives report
entitled The Global Assessment
Report, 11th Edition: The Laboratory Life Science
and Analytical Instrument Industry, October 2010.
For more information, contact Stuart Press, Vice
President, Strategic Directions International, Inc.,
6242 Westchester Parkway, Suite 100, Los Angeles,
CA 90045, (310) 641-4982, fax: (310) 641-8851, www.
strategic-directions.com.
Bruker-47%
Oxford Instruments-40%
Other-13%
47%
40%
13%
Agriculture and food benchtop NMR vendor share for 2011.
Market Profile: Benchtop NMR for Agriculture and Food Applications
European Chemicals Agency Launches
Chemical Classification and Labeling
Inventory
The European Chemicals Agency (ECHA) in Helsinki,
Finland, recently launched a new inventory of chemicals
called the Public Classification and Labeling (C&L)
Inventory. Information for the inventory came from
the European Community regulation on chemicals
and their safe use, known as REACH (Registration,
Evaluation, Authorization, and restriction of Chemical
substances), and classification, labeling, and packaging
of substances and mixtures (CLP) notifications received
by the agency. The aim of the CLP regulation is to
ensure that the hazards presented by chemicals are
clearly communicated to workers and consumers in the
European Union.
The publication of the inventory, which was set out
as a milestone in the CLP regulation, represents a
significant step forward toward transparency on the
physical, health, or environmental hazards of chemical
substances. The inventory provides a wealth of
information from industry on how it has self-classified
chemicals, indicating how some companies have
classified the same substance differently.
The Public C&L Inventory represents the largest
database of self-classified substances available globally.
A number of options are available for searching the
inventory, based on both the substance identity and
its classification. Future updates of the inventory will
continuously improve the search functions in order to
enhance access to the information.
The inventory is maintained by the agency and the
data will be refreshed on a regular basis with incoming
and updated C&L information.
Geert Dancet, executive director of ECHA said in a
statement, With this increased transparency, we are
contributing to a more effective communication on
the hazardous chemicals to workers and ultimately to
consumers. He also encouraged industry to use the
inventory data as a common ground for discussions
between companies to reach agreement on the self-
classification and labeling of hazardous substances. To
provide support for the hazard communication process,
ECHA is planning to develop an IT platform to facilitate
contacts among notifiers of chemicals to give them
the opportunity to discuss reasons for differences and,
where appropriate, agree on a uniform classification.
According to the ECHA, more than 3 million
submission records that cover more than 90,000
chemicals are freely accessible from their website:
http:echa.europa.eu/information-on-chemicals/
cl-inventory.
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Coblentz Society News
Francis Esmonde-White and Karen Esmonde-White
The Coblentz Society, a nonprofit organization founded
in 1954, is dedicated to fostering the understanding
and application of vibrational spectroscopy. In addition
to holding a comprehensive infrared spectral library,
the society is robustly active at conferences where
vibrational spectroscopy is featured. Coblentz is active
at Pittcon, FACSS (now SciX), the Eastern Analytical
Symposium (EAS), the International Conference on
Advanced Vibrational Spectroscopy (ICAVS), and
the Ohio State University Symposium on Molecular
Spectroscopy, where members organize technical
sessions, present awards, and have a booth on the
exhibit hall. A biannual newsletter to members is
published twice a year in Applied Spectroscopy, and
here we present highlights from the Spring 2012
newsletter.
Coblentz Award Granted to Greg Engel
Assistant Professor Greg Engel from the University
of Chicago, department of chemistry is the recipient
of the 2012 Coblentz Award. The Coblentz Award is
presented annually to an outstanding young molecular
spectroscopist under the age of 40. The prize consists
of an honorarium and a plaque with a prism from the
periscope of a World War II Navy submarine. Engel was
a graduate student at Harvard with James Anderson and
a postdoctoral researcher at the University of California
at Berkeley with Graham Fleming. His research focuses
on new approaches to observe, measure, and control
excited state reactivity. His group specifically focuses
on excitonic transport, open quantum dynamics, and
photochemical reaction dynamics.
Joel Harris Wins Bomem-Michelson Award
Professor Joel Harris of the University of Utah will
receive the 2012 BomemMichelson Award (sponsored
by ABB) from the Coblentz Society. Harriss research
has focused on analytical chemistry and spectroscopic
studies of low concentrations of molecules in liquids
and at liquidsolid interfaces. He and his students have
developed new measurement concepts in photothermal
spectroscopy, methods to analyze multidimensional
spectroscopic data, Raman spectroscopy and
microscopy techniques, and quantitative analysis at the
single-molecule level.
They have applied these methods to investigate
chemistry of liquidsolid interfaces and dispersed
particles and kinetics of molecular transport,
adsorption, and binding that govern chemical
separations and chemical analysis at interfaces.
Coblentz Activities at FACSS 2011
The Coblentz Society was very active at the 2011 FACSS
conference in Reno, Nevada: Coblentz organized nine
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invited technical sessions, two awards sessions, and
one contributed technical session, and manned a
staffed booth in the Exhibit Hall.
Craver Award
FACSS attendees were treated to a plenary lecture by
Michael George of the University of Nottingham (UK),
the 2011 recipient of the Clara Craver Award. George
was a graduate student at the University of Nottingham
and remained at Nottingham for a further 18 months
as a postdoctoral fellow. Later, he was awarded a Royal
Society/STA of Japan postdoctoral fellowship to work on
organic photochemistry with Professor Hiro-o Hamaguchi
at the Kanagawa Academy of Science and Technology
(KAST). George returned to Nottingham in 1993, and was
later promoted to chair in 2002. His research focuses on
the development and application of fast time-resolved
infrared spectroscopy for the characterization of excited
states and the detection of short-lived intermediates and
the elucidation of reaction mechanisms.
Lippincott Award
The Ellis R. Lippincott Award is presented annually to an
outstanding vibrational spectroscopist. It is cosponsored
by the Coblentz Society, the Society for Applied
Spectroscopy, and the Optical Society of America.
Isao Noda was awarded the 2011 Lippincott Award
in recognition of his pioneering contributions to 2D
infrared analysis of polymeric materials. Mitsuo Tasumi
and Jaan Laane presided over the Lippincott award
session at FACSS 2011, where Noda gave a plenary
lecture and was presented with the award during a
special technical session honoring his work.
Coblentz Society Student Awards
The 2011 Coblentz Student Awards were presented by
the societys president at FACSS 2011 during the Sunday
evening poster session. The winners were Rohith Reddy
from Professor Rohit Bhargavas group at the University of
Illinois at Urbana-Champaign; Esther Ocola from Professor
Jaan Laanes group at Texas A&M University; Nathaniel
Gomer from Professor Michael Angels group at the
University of South Carolina; Megan Pearl (Baranowski)
from Professor Micky Myricks group at the University of
South Carolina, and Savitha Panikar from Professor James
Durigs group at the University of Missouri-Kansas City.
Coblentz at the Eastern Analytical Symposium
At the 2011 Eastern Analytical Symposium, the society
organized two technical sessions: SERS for real-world
trace analysis and spectroscopy in the pharmaceutical
field, chaired by Stuart Farquharson of Real-Time
Analyzers, and Advances in Spectroscopic Techniques
for the Pharmaceutical Industry presided over by
Gary McGeorge of Bristol-Myers Squibb. Additionally,
Coblentz hosted a member reception and staffed a
booth in the exhibit hall.
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The Baseline
T
his is the sixth installment in a series devoted
to explaining Maxwell s equations, the four
mathematical statements upon which the classi-
cal theory of electromagnetic fields and light is
based. Previous installments can be found on Spec-
troscopys website (www.spectroscopyonline.com/
The+Baseline+Column). Maxwell s equations are
expressed in the language of vector calculus, so a sig-
nificant part of some previous columns have been de-
voted to explaining vector calculus, not spectroscopy.
In the last installment, we were developing the vector
calculus tools to express Maxwell s equations. An un-
derstanding of the math makes it easier to understand
the equations thats why were spending so much
time on math, rather than spectroscopy. Apologies
if this frightens or dismays you, but thats the way it
goes. Once again, the numbering of the figures is in-
tentional; its meant to provide continuity throughout
this entire series.
Where We Left Off
In our last installment, we left off with an expression
for the infinitesimal work per unit area in a rectangu-
lar field in the (x,y) plane. The overall vector field is
given by the equation
F = iF
x
+ jF
y
+ kF
z [1]
and we were assuming a closed path in just the afore-
mentioned plane. We found that the infinitesimal
work was
[2]
Thus, the closed loop in the (x,y) plane actually related
to a vector in the z direction. The integral over the
closed path is also referred to as the circulation of the
vector field.
Now we are ready to generalize our result and con-
sider how it applies to an equation specifically, one
of Maxwell s equations.
Introducing the Curl
For a vector function F = F
x
i + F
y
j + F
z
k, I will hereby
define the function
[3]
as the one-dimensional curl of F. I designate it one
dimensional , possibly improperly, because the result
is a vector in one dimension, in this case the z dimen-
sion. The analysis we performed in the earlier section
defining a closed path in a single plane and taking
the limit of the path integral can be performed for
the (x,z) and (y,z) planes. When we do that, we get the
following analogous results:
(x, z) plane:
[4a]
(y, z) plane: [4b]
The combination of all three expressions gives us a
general expression for the curl of F:
= + + curl
[5]
Maxwells Equations, Part VI
Maxwells equations are expressed in the language of vector calculus, so a significant part of
some previous installments in this series have been devoted to explaining vector calculus, not
spectroscopy. In this installment, we will generalize our results from last time and consider
how it applies to one of Maxwells equations.
David W. Ball
This expression allows us to determine
lim [6]
for any vector function F in any plane.
But what does the curl of a vector function mean?
One way of thinking about it is that it is a variation in
the vector function F that causes a rotational effect in
a perpendicular axis. (Indeed, curl F is sometimes
still designated rot F, and a vector function whose
curl equals zero [see Figure 38] is termed irrota-
tional.) Furthermore, a vector function with a non-
zero curl can be thought of as curving around a par-
ticular axis, with that axis being normal to the plane
of the curve. Thus, the rotating water in Figure 37 of
our previous installment has a nonzero curl, while the
linearly f lowing water in Figure 38 has a zero curl.
You may want to refer to the previous installment of
this column to refresh your memory of what they look
like (1).
A mnemonic (that is, a memory aid) for the general
expression for curl F takes advantage of the structure
of a 3 3 determinant:
= curl [7]
Understand that curl F is not a determinant; a deter-
minant is a number that is a characteristic of a square
matrix of numerical values. However, the expression
for curl F can be constructed by performing the same
operations on the expressions as one would do with
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i j k
F
x
F
y
F
z
i
F
x

j
F
y
+ + +
Figure 39: To determine the expression using a determinant, multiply
the three terms on each arrow and apply the positive or negative sign
to that product, as indicated. Combining all terms yields the proper
expression for the curl of a vector function F having components F
x
,
F
y
, and F
z
.
numbers to determine the value of a 3 3 determi-
nant: constructing the diagonals and adding the right-
downward diagonals and subtracting the left-upwards
diagonals. If you have forgotten how, Figure 39 shows
how to determine the expression for the curl.
The determinantal form of the curl can be expressed
in terms of the del operator, . Recall from part III of
this series (2) that the del operator is
+ +
[8]
Also recall from vector calculus that the cross prod-
uct of two vectors A iA
x
+ jA
y
+ kA
z
and B defined
analogously is written A B and is given by the ex-
pression
=
[9]
By comparing this expression to the determinantal
form of the curl, it should be easy to see that the curl
of a vector function F can be written as
F F curl

[10]
Like the fact that curl is not technically a determinant,
it is technically not a cross product, as del is an opera-
tor, not a vector. The parallels,
however, make it easy to gloss over
this technicality and use the del
cross F symbolism to represent
the curl of a vector function.
Because the work integral over
a closed path through an electro-
static field E is zero, it is a short,
logical step to state that therefore
E = 0
[11]
This is one more property of an
electrostatic field: The field is not
rotating about any point in space.
Rather, an electrostatic field is
purely radial, with all field lines
going from the point in space
straight to the electric charge.
Faradays Law
An electrostatic field caused by a
charged particle is thought of as
beginning at a positive charge and
ending at a negative charge. Be-
cause overall matter is electrically
neutral, then every electric field
emanating from a positive charge
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N S
induced
E
Figure 40: Top: In an electrostatic field, the field lines go from the
positive charge to the negative charge. Bottom: A moving magnetic field
induces an electric field, but in this case the electric field is in a circle,
following the axial nature of the magnetic field lines.
eventually ends at a negative
charge. This is illustrated in Figure
40, top diagram.
However, when a changing mag-
netic field creates a current in a
conductor, this current is the prod-
uct of an induced electric field. In
the case of a bar-type magnet, the
magnetic field is axially symmet-
ric about the length of the bar, so
the induced electric field is axially
symmetric as well: that is, it is cir-
cular. This is illustrated in Figure
40, bottom diagram.
The induced, circular electric
field caused by a moving magnet
causes charges to move in that
circle. The circulation of the in-
duced electric field vector can be
constructed from our definition of
circulation above; it is
= circulation
[12]
where E is the induced electric
field, t is the tangent vector along
the path, and s is the infinitesi-
mal amount of path. In this case,
the circulation is defined as the
electromotive force, or emf. What
is this force doing? Why, caus-
ing charges to move, of course! As
such, it is doing work, and our ar-
guments using work in the sections
above are all valid here.
What Faraday found experimen-
tally is that a changing magnetic
field induced an electric field
(which then forced a current). If
you imagine that a magnetic field
is composed of discrete field lines,
what is happening is that as the
number of magnetic field lines in
a given area changes with time, an
electric field is induced. Figure 41
illustrates this. Consider the loop
of area outlined by the black line.
As the magnet is moved to the
right, the number of magnetic field
lines intersecting the loop changes.
It is this change that induces the
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Figure 41: As the magnet is moved farther from the loop, the number of imaginary magnetic field
lines intersecting the loop changes (here, from seven lines to three lines). It is this change that
induces an electric field in the loop.
electric field.
The number of field lines per
area is called the magnetic f lux. In
part III of this series (2), we pre-
sented how we determine the f lux
of a vector field. For a changing
vector field F having a unit vector
perpendicular (or normal) to its
direction of motion n over some
surface S, the f lux is defined as
= S ux
[13]
For our magnetic field B, this be-
comes
= S magnetic ux
[14]
But the induced electric field is
related to the change in magnetic
f lux with time. Thus, we are actu-
ally interested in the time deriva-
tive of the magnetic f lux:
S
[15]
At this stage, we bring everything
together by citing the experimental
facts as determined by Faraday and
others: The electromotive force is equal
to the change in the magnetic flux over
time. That is,
= S
[16]
Let us divide each side of this equa-
tion by the area A of the circular
path of the induced current. This
area also corresponds to the sur-
face S that the magnetic field f lux
is measured over, so we divide one
side by A and one side by S. We get
= S [17]
Suppose we want to consider the
limit of this expression as the area
of the paths shrink to zero size;
that is, as A 0. We would have
lim =
[18]
lim S
The left side is, by definition, the
curl of E. What about the right
side? Rather than prove it math-
ematically, lets consider the fol-
lowing argument. As the surface
S goes to zero, the limit of the
magnetic f lux ultimately becomes
one magnetic f lux line. This single
line will be perpendicular to the
infinitesimal surface look at the
rendering of the magnetic field
lines in Figure 41 if you need to
convince yourself of this. Thus, the
dot product B n is simply B, and
the infinite sum of infinitesimal
pieces (which is what an integral is)
degenerates to a single value of B.
I, therefore, argue that
lim S = [19]
So what we now have is
=
[20]
We are almost done. The law of
conservation of energy must be
satisfied. Although it appears that
we are getting an induced current
from nowhere, understand that
this induced current also gener-
ates a magnetic field. For the law of
conservation of energy to be satis-
fied, the new magnetic f lux must
oppose the original magnetic f lux
(this concept is known as Lenzs
law after Henrich Lenz, the Rus-
sian physicist who discovered it).
To represent this mathematically, a
negative sign must be included in
the last equation. By convention,
the minus sign is put on the right
side, so our final equation is
= [21]
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This expression is known as Fara-
days law of induction, given that
Michael Faraday discovered (or
rather, first announced) magnetic
induction of current. It is consid-
ered the third of Maxwell s equa-
tions: a changing magnetic field
induces an electromotive force,
which in a conductor will promote
a current.
Not meaning to minimize the
importance of Maxwell s other
equations, but the impact of what
this equation embodies is huge.
Electric motors, electrical gen-
erators, and transformers are all
direct applications of a changing
magnetic field being related to an
electromotive force. Given the elec-
trified nature of modern society,
and the machines that make it that
way, we realize that there is a huge
impact of Maxwell s equations in
our everyday lives.
References
(1) D.W. Ball, Spectroscopy 27(1), 2433
(2012).
(2) D.W. Ball, Spectroscopy 26(9), 1827
(2011).
(3) Other references: In writing this se-
ries, I have been strongly influenced
by the following works:
H. M. Schey, Div, Grad, Curl, and
All That: An Informal Text on Vector
Calculus (W.W. Norton and Com-
pany, New York, New York, 2005).
This is a wonderful text for someone
needing the fundamentals of vector
calculus. It is engaging and light-
hearted, two adjectives that you
would swear would never be used
in a description of vector calculus!
D. Fleisch, A Students Guide to
Maxwells Equations (Cambridge
University Press, Cambridge, UK,
2008). This very approachable
book takes the tactic of parsing
each equation and explaining what
each part means; very useful in
understanding the fundamentals
of Maxwells equations.
For more information on
this topic, please visit:
www.spectroscopyonline.com/ball
David W. Ball is
normally a professor of
chemistry at Cleveland
State University in Ohio.
For a while, though, things
will not be normal: start-
ing in July 2011 and for
the commencing academic year, David will
be serving as Distinguished Visiting Profes-
sor at the United States Air Force Academy
in Colorado Springs, Colorado, where he
will be teaching chemistry to Air Force ca-
dets. He still, however, has two books on
spectroscopy available through SPIE Press,
and just recently published two new text-
books with Flat World Knowledge. Despite
his relocation, he still can be contacted at
d.ball@csuohio.edu. And finally, while at
USAFA he will still be working on this se-
ries, destined to become another book at
an SPIE Press web page near you.
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Various options for cloud computing are available, but not all are appropriate for analytical labora-
tories operating under GXP regulations. Is cloud computing right for your laboratory? If so, which
options should you choose?
Is Cloud Computing Right for
Your Laboratory . . . or Are You
Living in Cloud Cuckoo Land?
T
here is a lot of talk about cloud computing and its
benefits. Surprisingly, there is little discussion about
the downside of this technology. And, what exactly is
cloud computing? How is it delivered? Are there any ben-
efits for an analytical laboratory? What is the impact of any
ISO requirements or GXP (that is, good laboratory practice
[GLP], good clinical practice [GCP], or good manufacturing
practice [GMP]) regulations for a laboratory that is using
or considering using the cloud? In this installment, I dis-
cuss the various options for cloud computing, avoiding the
marketing hype and focusing on the potential advantages
and disadvantages for your laboratory. This column is not
intended to be a definitive discussion of the cloud, but rather
an introduction to the topic and what some of the implica-
tions could be for analytical data. This topic also allows me
to write some dubious subheadings.
Not a Cloud in the Sky . . .
In the beginning, the information technology (IT) depart-
ment of any company bought and managed its own IT
infrastructure (servers, cables, workstations, and switches).
Then the company purchased, installed, and managed the
operating systems, such as general office applications like
word processing and spreadsheet programs, plus laboratory
applications such as laboratory information management
systems (LIMS), statistical software (like SAS or Minitab),
and the spectrometry software applications used to drive
the instruments. This is how most laboratories still oper-
ate today. For application software, however, this approach
often is costly because there is the upfront cost of purchas-
ing the application plus the purchase of an adequate num-
ber of user licenses, and often an ongoing annual main-
tenance contract, which can be up to 20% of the purchase
price of the application. Because the majority of IT depart-
ments report to the finance department, it is difficult for
these costs to be massaged because they are directly vis-
ible. Hence the trend, beginning in the mid-1990s, to move
to outsourced or offshore IT operations, a trend that has
accelerated in recent years as companies attempt to reduce
overall IT costs.
Cloudy Skies Ahead
As the Internet became more widely accepted and greater
bandwidth was coupled with greater global coverage and
reliability, the options offered by the Internet started to be
exploited by service providers and software vendors. Hosting
services for some business applications, such as enterprise
resource planning and scientific software like LIMS, became
available as a service provided by some software vendors. In
such offerings, hosting would be at a single location, and thus
this approach is not considered to be cloud computing.
Cloud computing is large-scale distributed computing
that can use virtual servers, hosted or leased applications,
and computer services to offer a different way for companies
to set up and run IT resources on a
sliding scale from small to large. E-
mail is a simple example of cloud com-
puting: The e-mail service provider
has the application software and the
storage space for the mail; users only
need to type in a URL into a browser
and off they go. The best example of
cloud computing taken to its ultimate
extreme is the Chromebook device,
which only contains the operating
system, a web browser, and a small
amount of solid-state memory to run
the two; all user applications and data
storage are located in the cloud.
Cloud Computing Concepts
Just as in weather, cloud computing
can be classified into various types.
Lets start with some definitions and
terms to get a better idea of whats
going on. First, lets see what is avail-
able from authoritative sources to
make sense of the marketing hype
around cloud computing. There is a
white paper from the Software Engi-
neering Institute at Carnegie Mellon
University that looks at the basics of
cloud computing (1). There also is a
special publication from the National
Institute of Science and Technology
(NIST) that focuses on the definitions
of the services and modes of delivery
(2). Additionally, Peter Boogaard has
provided a review of cloud computing
in the pharmaceutical research and
development environment that readers
will also find interesting (3). Further-
more, there is a draft NIST publication
that goes into detailed discussions of
the various cloud options and dis-
cusses their pros and cons (4); this is
an invaluable source of information
for anybody considering the use of
cloud computing for laboratory and
business data.
In essence, cloud computing is the
distribution of computing infrastruc-
ture, applications, or services from
within an organization to outside
service providers on the Internet. As
such, it aims to move the costs of com-
puting (both hardware and applica-
tion software) from an upfront capital
cost to one that is based on leasing the
services and facilities from a service
or application provider. NIST defines
cloud computing as follows (2):
Cloud computing is a model for en-
abling ubiquitous, convenient, on-de-
mand network access to a shared pool
of configurable computing resources
(e.g., networks, servers, storage, ap-
plications, and services) that can be
rapidly provisioned and released with
minimal management effort or service
provider interaction. This cloud model
is composed of five essential character-
istics, three service models, and four
deployment models.
This is described in Figure 1 and
below in more detail.
Cloudy Customer Requirements
NIST SP800-145 (2) is a very short
document, about seven pages long, that
describes the main elements and ser-
vices available with cloud computing.
From this document I derived Figure 1
to show all of the elements that are pos-
sible with the cloud. Moving from left
to right across the top of Figure 1, we
can look at the elements of cloud com-
puting in detail to make more sense of
the technology and approaches used.
Essentially, there are three elements
that comprise the cloud:
customer requirements
service model
delivery model.
All three elements need to be consid-
ered, but in my opinion, for the ana-
lytical laboratory, we can narrow down
many of the options to consider just
one or two.
The process begins with defin-
ing your requirements: Why do you
want to move to cloud computing?
Is it really what you need, or are you
being seduced by technology? Just
as with the acquisition of any spec-
trometry or laboratory software, you
must get a good understanding of
the business reasons for using the
cloud. According to NIST (2) and
Figure 1, one or more of the fol-
lowing can be the requirements for
starting this journey:
On-demand self-service: The abil-
ity to expand computing capa-
bilities (such as server time or data
storage) automatically without re-
quiring discussion with the service
provider.
Broad network access: Services
and capabilities are available over
the network and are accessed
mainly via a browser.
Resource pooling: A providers
computing resources are pooled to
serve multiple consumers using a
multitenant model, with different
physical and virtual resources dy-
namically assigned and reassigned
according to consumer demand.
Rapid elasticity: IT capabilities can
be agreed to and released, in some
cases automatically, to accommo-
date customer demand.
Measured service: Resource usage
can be monitored, controlled, and
reported, providing transparency
for both the provider and user of
the utilized service.
Customer
Requirements
On demand
service
Private
cloud
Community
cloud
Public
cloud
Hybrid
cloud
Software as a
service
SaaS
Platform as a
service
PaaS
Infrastructure as
a service
IaaS
Broad network
access
Resource
pooling
Rapid elasticity
Measured
service
The
Cloud
Service
Model
Delivery
Model
Figure 1: The main elements of cloud computing derived from NIST SP800-145 (adapted from reference 2).
Cloudy Services
Just as weather clouds are classified
into three main types as stratus, cumu-
lus, and cirrus, cloud computing has
three types of service models, as shown
in Figure 1. If you want more informa-
tion on any of these models, NIST has
a draft special publication available (4),
as I mentioned earlier, that goes into
much more detail than I can here.
Software as a Service
Perhaps the most common cloud com-
puting service model is software as a
service (SaaS), which is the provision
of one or more applications to a cus-
tomer or laboratory to meet its busi-
ness needs. This can vary from e-mail
or office applications such as word
processing to GXP (GLP, GCP, and
GMP) applications. Typically, the ap-
plications will be delivered through a
web browser (thin client architecture)
to reduce additional software installa-
tion costs for the laboratory, although
some programs may be accessed via a
program interface (thick client archi-
tecture) installed on each workstation
or via terminal emulation at a user
facility. The important point to note
with the SaaS service model is that
overall management of the application
and environment remains with the
service provider and not the labora-
tory. This fact will raise concerns with
some quality and regulatory require-
ments, as we will discuss later in this
column. However, the laboratory will
be responsible for user account man-
agement and possibly application con-
figuration, depending on the delivery
model used, which we will discuss in
the next section.
Infrastructure as a Service
The infrastructure as a service (IaaS)
model provides computer infra-
structure via the Internet allowing a
laboratory or its parent organization
to expand computer infrastructure
on demand. Typically, the provider
has large servers on which virtual
machines are created on which each
customer or user installs its own op-
erating systems and applications. If
required, data storage facilities can be
added. IaaS includes providing infra-
structure elements such as desktop as
a service (DaaS) as noted by Boogaard
(3). In this service model the con-
sumer has control over the operating
systems, applications, and data storage
but does not control the underlying
cloud infrastructure.
Platform as a Service
The third cloud computing service
model, platform as a service (PaaS),
is really for software developers. PaaS
is the provision of infrastructure and
a development environment to cre-
ate, test, and deploy applications. The
providers development environment
can include programming languages,
libraries, services, and utilities that
are all supported by the provider. The
customer does not manage or control
the underlying cloud infrastructure
including network, servers, operating
systems, or storage, but has control
over its own developed and deployed
applications. One type of PaaS cus-
tomer could be somebody developing
and running a web site. I mention this
only for completeness; PaaS will not
be discussed further here in relation
to the analytical laboratory.
Delivering the Cloud
Having discussed the service mod-
els that can be found under the ban-
ner of cloud computing, we need to
consider how it will be delivered.
According to NIST (2) there are
four models:
Private cloud: Here, the cloud in-
frastructure is provided solely for
a single organization. The private
cloud can be owned, managed, and
operated by either the organization
or a third-party provider and can be
located on-site or off-site. Typically,
however, a private cloud is owned by
the provider and located off-site.
Community cloud: This delivery
model is the provision of a cloud
specifically for a defined commu-
nity of companies with shared aims,
such as regulatory compliance.
Similar to the private cloud, it can
be owned by one or more members
of the community or a third party
and can be located on- or off-site.
Public cloud: Access to the cloud in-
frastructure is for anybody. Because
of the open access, this delivery
model cannot be controlled and
therefore is not suitable for labora-
tory use; thus we will not consider it
further here.
Hybrid cloud: This is a combina-
tion of two separate cloud infra-
structures (private, community,
or public) that are linked to allow
data and application portability
(such as cloud bursting for load
balancing between clouds).
Combination of Services and
Delivery Options: Because the cloud
is very flexible, you can have com-
binations of services and delivery
options. For example, you could have
a multitenant option using a com-
munity cloud incorporating PaaS
with tens or even hundreds of com-
panies sharing the same software and
architecture. The client companies
would have no ability to control the
application configuration with the
sole exceptions of look and feel and
user views of their data. The chal-
lenge with such a model is that the
Laboratory
Customers
Laboratory 1 Application Application Application
Laboratory
3
database
Laboratory
2
database
Laboratory
1
database
Laboratory 2
Laboratory 3
The
Cloud
Cloud
Provider
Physical computer and operating system
Figure 2: A SaaS cloud architecture illustrating isolated installations of an application.
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service provider can force all tenants
to be upgraded en masse on software,
hardware, and architecture, leaving
clients with no ability to control the
environment. In a normal business
environment, this could be accept-
able, but in a quality and especially
in a regulated environment with
GXP data, such a situation would be
totally unacceptable, because valida-
tion would be impossible.
Floating on a Cloud?
For the purposes of this column, we
will limit our discussions to the SaaS
service model with delivery through a
private cloud. The rationale is twofold.
If your laboratory is a research labora-
tory, you will want to protect your in-
tellectual property. If your focus is de-
velopment or manufacturing, the data
and information generated from your
activities must be protected, so you do
not want to run the risk of compromis-
ing your data with data from another
company (as could happen through a
community, public, or hybrid cloud),
regardless of which industry it is in.
Because of the nature of the cloud,
the users are physically and logically
separated from the application and the
data center where the computing re-
sources are located. The problem with
this separation is that when real-time
control is required, such as for a spec-
trometer system, then the SaaS model is
really not applicable, because the delay
in controlling the instrument over the
Internet is not acceptable. In addition,
the size of some spectrometry files will
be large for example, many high
resolution spectra from nuclear mag-
netic resonance (NMR) or mass spec-
trometry (MS) instruments can exceed
1 gigabyte and there will be problems
transmitting a file this large to the cloud
resources as well as retrieving it.
On the other hand, business applica-
tions such as enterprise resource plan-
ning, a quality management system, or
a LIMS could be operated using cloud
computing, because as the latency of
the Internet (delay between entering
data and receiving a response from
the software) usually is acceptable for
those applications. However, because
the Internet is a public service and out
of the laboratorys control, there can
be no guarantee of acceptable levels of
service unless the company has a dedi-
cated line to the cloud computing site.
SaaS Service Cloud Options
The great advantage of SaaS from the
perspective of the customer is that the
cost moves from a capital cost model
(purchase of the software and associ-
ated licences) to a revenue cost model
(hire of user accounts to use the soft-
ware). However, we need to go into
more detail about how a SaaS service
can be delivered. We have two main
options to consider.
The first is shown in Figure 2. Here,
the cloud service provider has the com-
puting resources and each customer
has its own version of the application
with a separate database in separate
virtual machines or even on separate
physical computers (not shown in
Figure 2). Separate running instances
of an application have a number of ad-
vantages from my perspective:
It may be possible to configure the
application to meet your business
needs and processes.
Your data are in a separate database.
You set up and control the user ac-
count management for the whole
of your application instance.
It is easier to convince an inspec-
tor or auditor that you are in con-
trol and that data integrity is not
compromised. If required, your
application can sit on a separate
virtual server.
Change control is easier and can
be phased, because each instance
of the application is separated.
The potential cost savings may
not be a great as you think, however,
because this approach is similar to
running the system in-house on your
own servers and therefore a supplier
may require that you purchase the
software rather than lease it.
In contrast, in the second version of
SaaS (shown in Figure 3), the service
provider offers a single instance of
the application with a single database.
Here, each laboratorys operations and
data are separated logically within a
single database (company-specific user
groups are set up) and there is the logi-
cal separation of each companys data.
Table I: Some potential advantages and disadvantages of cloud computing
Advantages Disadvantages
Collaboration: ability to share data and
information between
authorized people
Potential lack of information security
Lower infrastructure costs: move
from a purchase to a lease model
Lack of control over performance and
reliability
Scalability: the ability to add
additional computational power
on demand
Potential problems with Internet
reliability and availability
Mobility and elasticity Latency or time delays
Where are my data located?
Lack of regulatory compliance
Laboratory
Customers
Laboratory 1
Application
Lab 1 data
Lab 2 data
Lab 3 data
Common
database
Laboratory 2
Laboratory 3
The
Cloud
Cloud
Provider
Physical computer and operating system
Figure 3: An alternative SaaS cloud architecture with a single application with database instance.
With this approach, costs should
be lower than with single-company
instances of the application. However,
the application will usually be one-
size-fits-all. Because there is only a
single instance, it will be difficult to
configure the software to an indi-
vidual laboratorys business processes.
Therefore, it will be a take-it-or-leave-
it option: There is no configuration
other than user account management.
This means that your business process
will have to conform to the applica-
tions mode of operation.
Validation of some elements of data
integrity (such as a shared application
and database) also can be difficult,
because accessing another users por-
tion of the system will not be allowed.
However, there could be a good case
for having a basic validation that is
then confirmed by each regulated
company. However, the basic valida-
tion may not meet every companys
computer system validation policies
and procedures, so there would be
some additional work needed.
Each laboratorys data are separated
logically in the database. But how will
you convince an inspector or auditor
that one laboratory cannot change the
data in a second laboratorys portion
of the database? Also, change control
will be difficult from my perspective.
Does each company delegate change
control to the cloud company? This
would be very unlikely, because the
service provider could issue service
packs and application software updates
with no consultation with the client
companies. There could be a situation
in which simple patching of the operat-
ing system with security patches could
be delegated to the service provider
who had an appropriate procedure.
However, no changes could be made to
an application without agreement of all
parties involved.
So from my perspective, and for the
reasons given above, the SaaS approach
shown in Figure 2 is much more pref-
erable to that illustrated in Figure 3.
Cloudy Vision, 1
So far, we have looked at the archi-
tecture of the cloud and the options.
But we also need to look at technical
feasibility. Running software applica-
tions over the web is not new and has
been done for a number of years. I
know of LIMS that operate on a global
basis where there is a central server and
services are made available to any labo-
ratory within an organization. Those
are not part of a cloud architecture, but
there are indeed options now where
LIMS is available via SaaS.
But what about spectroscopic in-
struments and their accompanying
software applications? Can these be
made to operate via the cloud? Not in
the short term, at least in my opinion.
Have a look around your laboratory
and observe the nature of the vari-
ous spectrometers. Typically, they are
standalone instruments with data held
locally on the workstation hard drive;
or sometimes there is an option to
store data on a network drive. In the
Table II: EU GMP Annex 11 regulations applicable to cloud computing (9)
Annex 11 Clause Regulatory Requirement
1. Principle IT infrastructure should be qualified.
2. Personnel
All personnel should have appropriate qualifications, level of access, and defined
responsibilities to carry out their assigned duties.
3. Suppliers and service providers
3.1 When third parties (e.g., suppliers, service providers) are used e.g., to provide,
install, configure, integrate, validate, maintain (e.g., via remote access), modify
or retain a computerized system or related service or for data processing, for-
mal agreements must exist between the manufacturer and any third parties,
and these agreements should include clear statements of the responsibilities
of the third party. IT departments should be considered analogous.
3.2 The competence and reliability of a supplier are key factors when selecting a
product or service provider. The need for an audit should be based on a risk
assessment.
4. Data storage
7.1 Data should be secured by both physical and electronic means against damage.
7.2 Regular backups of all relevant data should be done. Integrity and accuracy of
backup data and the ability to restore the data should be checked during vali-
dation and monitored periodically.
10. Change and configuration
management
10. Any changes to a computerized system including system configurations should
only be made in a controlled manner in accordance with a defined procedure.
12. Security
12.1 Physical and/or logical controls should be in place to restrict access to
computerized system to authorized persons. Suitable methods of preventing
unauthorized entry to the system may include the use of keys, pass cards,
personal codes with passwords, biometrics, restricted access to computer
equipment, and data storage areas.
13. Incident management
13. All incidents, not only system failures and data errors, should be reported and
assessed. The root cause of a critical incident should be identified and should
form the basis of corrective and preventive actions.
16. Business continuity
16. For the availability of computerized systems supporting critical processes,
provisions should be made to ensure continuity of support for those processes
in the event of a system breakdown (e.g. a manual or alternative system). The
time required to bring the alternative arrangements into use should be based
on risk and appropriate for a particular system and the business process it
supports. These arrangements should be adequately documented and tested.
latter case, either the data are acquired
locally and then transferred to the
network or the files can be transferred
to the network directly. Regardless of
the approach, the application software
needs to be next to the instrument to
enable real-time control. If there is a
time delay via the cloud, what will this
do to your data acquisition?
Consider also the size of files gener-
ated by each system. Low resolution
instruments may have relatively small
file sizes; for example, bioanalytical
data files from liquid chromatography
(LC)MS-MS analysis are likely to be
about 1 megabyte in size. But high-
resolution NMR data may be up to 1
gigabyte in size. The latter is enough
to cause heart failure among local
IT staff if a few of these are moving
around an internal network. However
if you are storing files this large in the
cloud, there is the time to store, but
more importantly, the time to retrieve
the files from wherever they may be
stored. You could be overdoing it on
caffeine with all those cups of coffee
youll be drinking waiting for files to
be retrieved from the cloud.
Cloudy Vision, 2
One aspect of cloud computing that is
usually ignored is the contract. With
the cloud, we are dealing with a service
that you will be accessing remotely, so
there will be a number of potential con-
cerns that you need to consider before
deciding if it is suitable for you (4):
Performance and availability: If a
service provider offers you 99.5%
availability, what does this mean
in practice and how is it calcu-
lated? Look at the nuances and
examine the potential impact on
your laboratory.
Compensation for failure to per-
form: What are the financial penal-
ties or credits if the service fails to
perform?
Data preservation: How will your
data be backed up and preserved?
And what happens if you terminate
the service or the service provider
terminates your contract?
Scheduled outages: Providers must
give sufficient notification of sched-
uled outages; putting a notice on
their web site is insufficient. The key
users in the laboratory must be noti-
fied by e-mail to ensure that work
can be planned accordingly.
A shark ate the Internet cable: What
happens if there are events outside
the service providers ability to con-
trol (or force majeure, as the lawyers
would call it). Earthquakes, tsuna-
mis, weather, and human screwups
all fall under this category.
Security: Who is responsible for
which aspect of security? This must
be clearly stated in the contract or
service level agreement.
The points named above are just an
overview of some of the issues you need
to consider about a cloud computing
contract; if you want more information,
please read the NIST draft SP800-146
report (4). Also, do not think that be-
cause you have a contract that it will be
acceptable to sue the service provider
if things go wrong. The key to success
is to spend time reviewing the contract
and asking questions before you sign on
the dotted line and you have moved all
your data to the cloud. We will return
to the contract later in this column
when we consider the regulatory com-
pliance aspects of the cloud.
Sunny or Stormy Outlook?
So having discussed the cloud, where
are we in the technology cycle? Ac-
cording to a Gartner Group estimate,
by the end of 2012, up to 20% of
companies will not own their own
IT assets. However, there is a lot of
hype about cloud computing that
makes the approach appear more
mature; indeed, Gartner estimates
that it is two to five years from being
adopted as a mainstream technology
(1). On the Gartner Groups hype
cycle, cloud computing is currently
at the peak of the inflated expecta-
tion stage and still needs to migrate
through the trough of disillusion-
ment and the slope of enlighten-
ment before reaching nirvana or the
plateau of productivity (1).
Any technology has advantages
and disadvantages. The pros and cons
of SaaS cloud computing are sum-
marized in Table I. I will not go into
these in detail with the exception of
the potential disadvantage of regula-
tory compliance. We will discuss this
in some detail in the next section.
Thunder Clouds Forming
If you are in a regulated laboratory
working to one of the good practice
disciplines, you need to know what
impact GXP regulations will have on
the cloud and vice versa. You need to
know this up front rather than wait for
an inspector to start writing citations
because you could not be bothered
to read regulations or guidance. You
know this makes sense!
So, do you want the good news or
the bad news?
The good news (perhaps this is bad
news if you work in quality assurance)
is that the GLP and GCP regulations
make no mention of IT systems. Where
the GLP regulations mention equip-
ment (5) or apparatus (6), it could be
interpreted as including IT infrastruc-
ture. Similarly, US GMP regulations
refer to equipment being of adequate
size, properly installed, and fit for
intended use (7). However, there is an
ongoing program from the US Food
and Drug Administration that puts
increased emphasis on data integrity
under Compliance Program Guidance
(CPG) manual 7346.832 (8) for pre-
approval inspections.
The bad news is that we have new
regulations that should serve as a
benchmark for all laboratories gov-
erned by GXP regulations and who
are also considering cloud computing.
It is when we turn to Europe and the
new version of Annex 11 for comput-
erized systems (9) that I reviewed in
an earlier column (10) that we find
the most modern and explicit regula-
tory requirements that can be applied
to cloud computing. The first point to
make is that in the glossary to Annex
11, IT infrastructure is defined as:
follows:
The hardware and software such as net-
working software and operation systems,
which makes it possible for the applica-
tion to function.
So the infrastructure is the building
blocks on which the regulated applica-
tions will be installed and validated.
For your reading pleasure, Table
II summarizes the Annex 11 regula-
tions that are most applicable to IT
infrastructure and, in my view, also ap-
plicable to cloud computing. The most
important of these is from the Princi-
ple section of Annex 11, which simply
states that IT infrastructure should be
qualified. Therefore, in a regulated en-
vironment, there must be documented
evidence that the server and operating
system (such as IP address services)
on which an application is running
has been installed and configured cor-
rectly. In addition, if the version of the
application is installed as a virtual ma-
chine, this too needs to have been in-
stalled and qualified. Evidence of this
work needs to be available to you as
well as inspectors and auditors. Some
cloud service providers are specializing
in this area and will provide qualified
infrastructure and will provide the
copies of the work performed for their
customers.
However, we also need to look at
the requirements of clause 3 of Annex
11, which considers service providers.
There are two key requirements here.
First, we need an agreement between
the laboratory and the service pro-
vider, and second, we must consider
whether or not we need to perform
an audit. Putting the horse before the
cart, section 3.3 in Table II notes that
an audit of a service provider should
be based on a documented risk assess-
ment. So how critical is the system
and the data held in it? If the applica-
tion and data are critical; you must
conduct an audit to ensure that the
center where the computer is housed
is acceptable to host your system. If
you dont know where the data center
is, the process stops here; just find an-
other service provider.
In the audit, you should find out
about the systems the provider has in
place to protect your data, such as se-
curity (access to the site and the com-
puter room), antivirus and intruder
protection, alternative power sup-
plies, standby electricity generation,
fire suppression, and data backup (if
part of your service). These elements
also form some of the requirements
of an effective business continuity
plan to meet the requirements of
clause 16.
Two elements in Table II that are
closely related are clauses 10 (change
control and configuration manage-
ment) and 2 (personnel). After a sys-
tem is up and running, it is the change
control processes and personnel at
the service provider that will make
or break any compliant operation.
The service providers staff need to be
aware of the GXP regulations appli-
cable to their role and the impact they
can have on the laboratorys data. This
is not a nice to have element. It is the
law. Furthermore, any uncontrolled
changes to a system by the staff will
destroy the validation status; there-
fore this is a critical area to consider.
Before committing to either SaaS op-
tion, it is vital to know how patches
and service packs for the operating
system, database, and changes to the
application are controlled, installed,
documented and, where necessary,
validated.
I am not trying to put you off using
the cloud there are benefits to be
obtained from it. But if you are work-
ing under GXP regulations, you need
to know the requirements before you
zoom off into the sky.
Summary
The most common variant of cloud
computing that could be used in a
spectroscopy laboratory is SaaS. It
will not be used for controlling spec-
trometers or other applications that
need real-time control, but it offers
advantages for laboratories using
applications where response time is
not critical. The technology is still
maturing, however, and therefore
one should exercise care in evaluat-
ing and deploying it, especially in
a regulated environment. The con-
tract between the laboratory and the
service provider must be carefully
analyzed to ensure the laboratory is
protected and gets the service it is
paying for. If working under GXP
regulations, further requirements are
necessary and the relevant clauses
from EU GMP Annex 11 must be
used to guide laboratories consider-
ing cloud services.
References
(1) G. Lewis, Basics About Cloud Com-
puting (white paper), Software En-
gineering Institute, Carnegie Mellon
University, 2010.
(2) P. Mell and T. Grance, The NIST Defini-
tion of Cloud Computing, NIST Special
Publication 800-145 (National Institute
of Standards and Technology, Gaithers-
burg, Maryland 2011).
(3) P. Boogaard, Drug Disc. World, Fall,
8590 (2011).
(4) L. Badger, T. Grance, R. Patt-Corner,
and J. Voas, DRAFT Cloud Computing
Synopsis and Recommendations, NIST
Special Publication SP800-146 (Na-
tional Institute of Standards and Tech-
nology, Gaithersburg, Maryland 2011).
(5) U.S. Food and Drug Administration,
21 CFR 58, Good Laboratory Practice
(GLP) regulations (Rockville, Maryland).
(6) Principles of Good Laboratory Prac-
tice (Organization of Economic Co-
operation and Development, Paris,
France).
(7) U.S. FDA, 21 CFR 211, Current Good
Manufacturing Practice (GMP) regu-
lations (Rockville, Maryland).
(8) U.S. FDA, Compliance Program Guide
7346.832, Pre Approval Inspections,
May 2010.
(9) European Commission, Health and
Consumers Directorate-General,
GMP Annex 11, Computerised Sys-
tems (Brussels, Belgium, 2010).
(10) R.D. McDowall, Spectroscopy 26(4),
2433 (2011).
R.D. McDowall
is the principal of
McDowall Consulting
and the director of R.D.
McDowall Limited,
and the editor of the
Questions of Quality
column for LCGC Europe, Spectroscopys
sister magazine. Direct correspondence
to: spectroscopyedit@advanstar.com
For more information on
this topic, please visit:
www.spectroscopyonline.com/mcdowall
Lasers and Optics Interface
Dick Wieboldt
We compare the theoretical and experimental differences between high-brightness and low-bright-
ness lasers as used in a dispersive confocal Raman microscope system. Spectral maps of a 1-m
diameter polystyrene sphere are measured using both types of lasers.
Advantages of High-Brightness
Lasers in Confocal Raman
Spectroscopy
C
onfocal Raman microscopy makes it possible to
sample a precisely defined area at the focus of an
instrument while excluding signals from the sur-
rounding area. This is achieved by placing an aperture at
a secondary focus in the optical path between the sample
and the detector. One can think of this as projecting the
confocal aperture onto the sample plane. Only Raman
signals originating within this projected aperture can pass
through the confocal aperture; all out-of-focus Raman sig-
nals are rejected.
Ideally, the Raman excitation laser is focused on the
same confocal area in the sample plane. Under these con-
ditions, the laser creates the maximum Raman scattering
exactly in the desired sampling location.
Not all lasers, however, produce the best results for
confocal scattering. At high magnification, such as with
a 50 or 100 microscope objective, the diameter of a
confocal aperture projected on the sample is on the order
of 1 m. To focus a laser into such a small spot size, the
laser must be what is termed high-brightness. The bright-
ness in this context refers to the laser beam quality its
ability to achieve a high power density by focusing all of
its energy into the smallest possible spot size.
Diode lasers can also be low brightness because of their
design parameters. Such lasers cannot be focused to a small
spot size regardless of the optics used. The result is that
areas of the sample outside of the confocal aperture are illu-
minated by the laser. Spatial resolution may be reduced, but
the immediate effect is much lower Raman signal strength
than might otherwise be expected. High-brightness lasers
are readily available with output power levels of 3080 mW.
Low-brightness lasers have much higher power levels, from
250 mW to several watts. However, at high magnifications
and with small confocal apertures, high-brightness lasers
can produce equal or higher signal-to-noise ratios (S/N).
This improved S/N can make the difference between success
or failure in energy-starved applications such as Raman mi-
croscopy where every photon of Raman signal counts.
Theory
The focusing quality of a laser beam is characterized by its
diameter and divergence. These parameters are often com-
bined in a laser beam figure of merit known as the M
2
factor.
Beam diameter, also known as beam waist, is the mini-
mum diameter of a laser beam along its axis of propaga-
tion. The beam waist is sometimes reported as the beam
waist radius, which is half the beam diameter.
Beam divergence is a measure of how much the laser beam
diameter spreads along its propagation axis. It is usually re-
ported as a half-angle in mrad (where mrad is milliradians).
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M
2
factor is the product of beam
diameter times divergence relative
to that of an ideal Gaussian (TEM
00
)
beam. For this reason, this factor
can be thought of as times diffrac-
tion limit of the laser beam. A laser
beam that is diffraction-limited
has ideal beam quality and can be
focused into the smallest possible
spot size. This ideal beam quality is
designated by an M
2
value of 1.0. For
example, a laser with an M
2
of 2 can
only focus to a spot diameter that is
twice the theoretical minimum.
The best lasers for focusing to a
small spot size will have an M
2
value
close to 1.0.
Beam diameter, D, and divergence,
, are locked in an inverse relation-
ship, as shown in equation 1 (1,2):
2
D
M
4
[1]
where is the beam divergence full-an-
gle (in milliradians), is the laser wave-
length (in nanometers), and D is the
beam waist diameter (in millimeters).
The factor of 4 in the numerator is due
to the use of full angle (2 half-angle)
and diameter (2 radius) in this equa-
tion. You may see this equation in some
texts simplified for an ideal Gaussian
beam (M
2
= 1) as in equation 2 (3):

D
1.27
[2]
Equations 1 and 2 show that you can
decrease either the beam divergence
or the beam diameter, but you cannot
decrease both at the same time. This
is the fundamental key to understand-
ing laser brightness.
The other key to achieving high
brightness is the transverse electro-
magnetic mode structure, or TEM,
of a laser beam. In an ideal laser, the
beam energy distribution across the
beam is a Gaussian function. This
is called a TEM
00
mode structure. A
laser may have multiple transverse
modes with nodes in between. These
multimode lasers have designations
such as TEM
10
, TEM
11
, and so forth
and have poor spatial coherence.
Examples of these additional modes
can be seen in Figure 1 or in other
sources (5). Only a TEM
00
can be
focused to the smallest possible spot
size and achieve the highest power
density (2,4).
Power density, milliwatts per unit
area, is the key factor for achieving
good signal strength in a Raman
microscope system. We can directly
set or measure the laser power (mil-
liwatts). To calculate the area term, we
need to calculate the beam diameter,
d, at the focus of a microscope objec-
tive. This is given by equation 3:
=
f
2
D
d M
4
[3]
where f is the focal length and D is the
diameter of the beam entering the ob-
jective. This is shown in Figure 2.
It may not be obvious whether a
laser in a Raman microscope system
is high or low brightness. This can be
determined from specifications pro-
vided by the laser manufacturer: TEM,
D
f
d
Figure 2: Focusing of a Gaussian laser beam by a lens (DXR Raman microscope, Thermo Fisher Scientific).
Table I: Expected power densities for two types of 780-nm lasers: a 150-mW low-
brightness laser and a 24-mW high-brightness laser
Low-Brightness 780 nm High-Brightness 780 nm
Beam size 5 5 mm 1 mm
Spot size (100 objective) 8 m 1.7 m
Laser power 150 mW 24 mW
Power density at sample 3 mW/m
2
11 mW/m
2
00 10 20 30
01 11 21 31
02 12 22 33
Figure 1: Transverse laser beam mode patterns.
beam divergence, beam size, and M
2
factor. For example, a high-power 780-
nm laser might have a beam size of 5
5 mm and a beam divergence of <5
mrad. The M
2
factor can be calculated
by rearranging equation 1 to solve for
M
2
, as shown in equation 4:
D
2
4
M
[4]
Using the numbers given, we can see
the product of beam diameter times
beam divergence, D, would be 25
times diffraction limited.
Equation 3 gives us the spot size
for this low-brightness laser. A 100
microscope objective having a focal
length f = 1.6 mm will produce a spot
diameter of d = 4M
2
f/d or 8 m.
Following the same approach for
a high-brightness 780-nm laser with
an M
2
of 1.1 and a beam diameter of
1.0 mm gives a spot size of 1.7 m.
Table I compares the power densi-
ties achievable with the high- and
low-brightness lasers used for this
example. Note that the lower-power
laser produces nearly 3.5 the
power density at the sample com-
pared to the high-powered laser be-
cause it is high brightness.
Experimental
A 1-m diameter polystyrene bead
was used as a test sample to demon-
strate the performance difference be-
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Figure 3: Image of 1-m polystyrene spheres taken with a 100 microscope objective.
tween low- and high-brightness lasers.
The instrument used was the Thermo
Scientific DXR Raman microscope
equipped with a 780-nm, 150-mW
low-brightness laser and a 780-nm,
24-mW high-brightness laser.
The polystyrene beads were
placed on a calcium f luoride sub-
strate to reduce any background
f luorescence.
Spectral maps were acquired of a
region surrounding an isolated poly-
styrene sphere using both lasers on the
same Raman microscope system. A
100 objective and a 25-m aperture
were used for both maps. The perfor-
mance was optimized in each case by
focusing for maximum Raman signal
before beginning the measurement.
Each map is a 3.0 m 3.0 m
area around the same isolated poly-
styrene bead. Data collection param-
eters for both maps were the same:
step size, 200 nm for both x and y
axes; microscope objective, 100
(0.96 N.A.); spectrograph aperture,
25 m; length of acquisition per pixel,
5 s; number of acquisitions per pixel,
2. Both lasers were set to their maxi-
mum power output: 150 mW for the
low-brightness laser and 24 mW for
the high-brightness laser.
Results and Discussion
Figure 4 shows spectral maps acquired
with each laser.
The maps both show nearly the
same size for the polystyrene sphere,
which is because of the limitation
imposed by the small confocal
aperture. When using a 100 mi-
croscope objective, the conjugate of
the confocal aperture in the sample
plane of the microscope objective is
1 m diameter. Keep in mind that
this is the area the spectrograph
is seeing, which is smaller than
the laser spot size discussed in the
theory section above. Higher sig-
nal may be obtained with the low-
brightness laser by using a larger
spectrograph aperture, but the
system would no longer have a tight
confocal aperture, resulting in a loss
of spatial resolution.
Theory predicts we will observe
strongly different peak signals from
the two lasers, with higher peak signal
from the laser with lower power but
high brightness. This prediction is well
met by the experimental data. If you
look at the vertical intensity axis in the
3D plots in Figure 4, you will notice the
Raman signal strength for the high-
brightness map is much lower.
Figure 5 compares spectra taken
from the peak in each map on the
same Raman intensity axis. The
high-brightness laser produces ap-
High brightness laser, 370 cps
380
360
340
320
300
280
260
240
220
200
180
160
140
120
100
80
60
40
20
1600 1400 1200 1000 800 600
Low brightness laser, 39 cps
R
a
m
a
n

i
n
t
e
n
s
i
t
y

(
c
p
s
)
Raman shift (cm
-1
)
Figure 5: Peak height comparison for central spectra taken from maps shown in Figure 4.
-10.5
200
2000
1500
1000
500
0
150
100
50
0
-10.5
-1.00
-1.50
-2.00
-2.50
-3.00
-3.50
-3.00
-2.50
-2.00
-1.50
-1.00
-0.50
16.0
17.0
18.0 -10.0
-9.5
-9.0
-8.5
-8.0
-10.0 -9.5 -9.0 -8.5 -8.0 -3.00 -2.50 -2.00 -1.50 -1.00 -0.50
1
6
.
0
-
3
.
5
0
-
3
.
0
0
-
2
.
5
0
-
2
.
0
0
-
1
.
5
0
-
1
.
0
0
1
6
.
5
1
7
.
0
1
7
.
5
1
8
.
0
1
8
.
5
Position (m)
Position (m) Position (m) Position (m) Position (m)
Position (m)
P
o
s
i
t
i
o
n

(
m
)
P
o
s
i
t
i
o
n

(
m
)
Figure 4: Spectral maps of a 1-m polystyrene sphere with two different lasers. (Left) Map
acquired with a 150-mW low-brightness laser. (Right) Map acquired with a 24-mW high-
brightness laser.
proximately 10 times more signal than
the low-brightness laser even though
the power output is only 24 mW com-
pared to 150 mW.
Conclusion
Higher-power lasers that do not have
high brightness (low M
2
) do not have
an advantage for signal strength and
may sacrifice spatial resolution when
used with a small confocal aperture
in Raman spectroscopy. Low-power,
high-brightness lasers produce sig-
nificantly higher signal strength
compared to high-power, low-bright-
ness lasers in this application.
Similar spatial resolution was
seen with the two lasers in the case
of an isolated polystyrene sphere on
a nonfluorescing background. It is
important to note that the majority
of the laser power for the high-power,
low-brightness laser is wasted. Not
only does it not contribute to Raman
signal within the confocal aperture
in the sampling plane, it may produce
spurious signals by scattering from
the surrounding area (fluorescence
or Raman signal from different com-
pounds). In addition, the excess laser
power will certainly contribute to
sample heating in the area surround-
ing the region of interest.
Acknowledgments
Thanks to colleagues at Thermo
Fisher Scientific: Kelly Cox who car-
ried out the original work for this
paper, Francis Deck who provided
assistance with the optical param-
eters, and Ali Mirabedini who mea-
sured laser quality parameters.
References
(1) A.E. Siegman, Lasers (University Sci-
ence Books, Sausalito, California,
1986).
(2) J.R. Meyer-Arendt, Introduction to
Classical and Modern Optics, Second
Edition (Prentice-Hall, Inc., Engle-
wood Cliffs, New Jersey, 1984).
(3) E. Hecht, Optics, Third Edition (Addi-
son Wesley Longman, Inc., New York,
New York, 1998).
(4) R. Paschotta, Encyclopedia of Laser
Physics and Technology
(RP Photonics Consulting GmbH,
http://www.rp-photonics.com/
encyclopedia.html).
(5) http://en.wikipedia.org/wiki/File:
Hermite-gaussian.png.
Dick Wieboldt, PhD, is a prin-
cipal scientist in the product develop-
ment group at Thermo Fisher Scientific,
located in Madison, Wisconsin. He is
currently involved in exploring the use
of Raman and FT-IR in areas such as
energy, food safety, biochemistry, and
material science. Please direct corre-
spondence about this installment to:
dick.wieboldt@thermofisher.com
For more information on this topic,
please visit our homepage at:
www.spectroscopyonline.com
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P
igments and resins, as important ingredients in
paints, are widely used in the classification and
identification of paints and in the investigation of
hit-and-run accidents (112). However, few studies focus
on the classification of paints with additives. Clays are
now widely used as additives in paints, which can en-
hance the coatings mechanical strength and resistance
against degradation. They exist in almost all kinds of
paints including amino resin paints, alkyd resin paints,
polyurethane paints, and acrylic resin paints. The ability
to discriminate these kinds of clay will be of great help
in paint discrimination.
Infrared (IR) spectroscopy, scanning electron micros-
copy (SEM), X-ray f luorescence (XRF), and pyrolysis gas
chromatographymass spectrometry (GCMS) are use-
ful techniques frequently used in paint identification
(1315). Among all of these techniques, IR spectroscopy
has been proven to be effective and accurate for paint
analysis since the 1970s, requiring only a small quan-
tity of sample to achieve rapid analysis and high-quality
spectra (112). The Raman spectrum usually has differ-
ent peak positions compared to the Fourier-transform
infrared (FT-IR) spectrum for the same substance, so
Raman spectroscopy can yield extra peak information.
Raman spectroscopy covers some shortcomings of FT-IR
spectroscopy and has proven to be a powerful tool in
polymer characterization. Optical observation for dif-
ferent clays with these two methods was performed in
this study to investigate their spectral characteristics.
The spectroscopic properties of clay minerals have been
Jungang Lv, Jimin Feng, Yong Liu, Zhaohong Wang, Meng Zhao, Yanming Cai, and
Rongguang Shi
The analysis of automotive coatings is important for forensic scientists in the investigation of hit-and-
run accidents. However, many kinds of paint are similar in structure and cannot be discriminated
easily. In this study, Fourier-transform infrared (FT-IR) and Raman microscopy were employed to
investigate different kinds of clay as the additives in paints to help discriminate the paints. The IR
and Raman spectra were measured and tentatively interpreted. The indicative peaks distinguishing
kaolin and bentonite were summarized in the IR spectrum. For some other kinds of clay that could
not be discriminated from kaolin in the IR spectrum, several peaks in the Raman spectrum of kaolin
were found to be weak but characteristic as indicators of kaolin. The method was applied and veri-
fied in a complex paint analysis case successfully. The data in this study can help forensic scientists
identify paints accurately, particularly in cases with interference in the spectrum (<3000 cm
-1
).
Discriminating Paints with
Different Clay Additives in
Forensic Analysis of Automotive
Coatings by FT-IR and Raman
Spectroscopy
investigated in many previous stud-
ies (16,17). However, to the best of
our knowledge, few studies have ex-
amined the spectroscopic properties
(particularly in Raman) of clays in
paints. In addition, how to use the
weak but indicative peaks in spec-
tra to discriminate the paints is not
clear and needs to be solved.
Experiments
Kaolin, bentonite, and some other
clay samples were obtained from the
National Technical Committee on
Plastic Products of Standardization
Administration of China. Calcium
carbonate (CaCO
3
), titanium diox-
ide (TiO
2
), polystyrene, and acrylic
resin paint samples were col lected
i n cases. A Nicolet i N10 at tenu-
ated total ref lectance (ATR)-FT-IR
system (Thermo Fisher Scientif ic)
wit h a mercur ycadmiumtel lu-
ride (MCT) detector and Omnic
Picta software (Thermo Fisher Sci-
ent i f ic) was employed for IR ob-
servat ion. Spect ra were col lected
i n high-resolution (8-cm
-1
) mode.
A Spectrum GX 2000 system from
PerkinElmer with a diamond anvil
cell, a deuterated triglycine sulfate
(DTGS) detector, and Spectra 5.01
software was employed to verify the
IR results f rom t he i N10 system.
The background was subtracted for
every measurement. Triplicate tests
were performed at different sites for
each sample.
A Renishaw inVia confocal Raman
microscopy system with two lasers
emitting at 532 nm and 633 nm, re-
spectively, and a charge-coupled de-
vice (CCD) detector was employed
to collect the Raman spectrum. The
532-nm laser was chosen for emis-
sion i n 50100% power. Cr yst al
silicon with a fixed peak position at
520 cm
-1
was used to calibrate the
Raman shifts before measurement.
The spectra (1004000 cm
-1
) were
col lected in WIRE 3 software (Re-
nishaw) in extensive mode. Spectra
were obtained by three accumula-
tions to enhance the signal-to-noise
ratio if necessary. Multiple measure-
ments (n = 3) were made at different
regions of the same sample to avoid
variation.
IR Spectroscopy
Figure 1 shows the IR spectra of ka-
olin and bentonite obtained using
the PerkinElmer Spectrum GX 2000
system. Peaks of kaolin and benton-
ite appeared at similar positions. The
main IR peaks of kaolin were at 3696
cm
-1
, 3670 cm
-1
, 3655 cm
-1
, 3622 cm
-1
,
1117 cm
-1
, 1038 cm
-1
, 1013 cm
-1
, 938
cm
-1
, 915
-1
, 797 cm
-1
, 756 cm
-1
, 694
cm
-1
, 542 cm
-1
, 472 cm
-1
, and 432 cm
-1
.
Wavenumber (cm
-1
)
4000.0
3696
3670
3655
3622
3625
1636
1117
1038
1013
916
1034
799 695
530
469
472
542
436
694
797
938
915
756
3000.0 2000.0 1500.0 1000.0 400.0
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)

Figure 1: Comparison of kaolin (top) and bentonite (bottom).
100.0
4000.0 3000.0 2000.0
3625
3345
3027
2875
2953
1732
1453
1493
1648 1394
1330
1028
1120
1162
701
759
535
473
876
843
1500.0 1000.0 400.0
90.0
95.0
85.0
80.0
75.0
70.0
65.0
60.0
55.0
50.0
45.0
40.0
35.0
30.0
25.0
20.0
15.0
10.0
5.0
0.0
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)
Wavenumber (cm
-1
)
Figure 2: IR spectrum of acrylic resin paint containing TiO
2
, bentonite, and polystyrene.
4000.0 3000.0 2000.0 1500.0 1000.0 400.0
3625
3027
2923
2850
3060
2934
2877 (a)
(b)
(c)
(d)
3380
1731 1454
1386 1240
1160
1072
702
758
1583
1601
1640
1493
1452
1372
1329
1181
1155
1069
1028
965
907
841
818
757 702
540
469
530
799
916
1034
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)
b (
1
)
Figure 3: IR spectra of (a) acrylic resin paint, (b) TiO
2
, (c) polystyrene, and (d) bentonite.
The main peaks of bentonite were at
3625 cm
-1
, 1638 cm
-1
, 1034 cm
-1
, 916
cm
-1
, 799 cm
-1
, 695 cm
-1
, 530 cm
-1
, and
469 cm
-1
. Four peaks in the region
greater than 3000 cm
-1
(3696 cm
-1
,
3670 cm
-1
, 3655 cm
-1
, and 3622 cm
-1
)
and the peak at 938 cm
-1
help to iden-
tify kaolin, while the peaks at 3625
cm
-1
and 1638 cm
-1
help to identify
bentonite. In addition, peaks at 542
cm
-1
and 472 cm
-1
in kaolin shifted
slightly to 530 cm
-1
and 469 cm
-1
for
bentonite. These changes i n peak
position also will help discriminate
these two clays.
Kaolin (Al
4
[Si
4
O
10
][OH]
6
) and ben-
tonite ([Na,Ca]
0. 33
[Al, Mg]
2
[Si
4
O
10
]
[OH]
2
-nH
2
O), t wo ki nds of cl ay
minerals with mass production, were
used in paint to extend titanium di-
oxide and thus modify gloss levels of
coatings. Kaolin is a layered silicate
mineral, with one tetrahedral sheet
linked through oxygen atoms to one
octahedral sheet of alumina octahe-
dral. There are various types of ben-
tonite, and they are named after the
respective dominant element, such
as potassium, sodium, calcium, and
aluminum. Feng revealed that differ-
ent types of bentonite had similar IR
spectra (18). According to the compo-
nent and the structure, IR spectra of
kaolin and bentonite were tentatively
interpreted as follows.
For kaolin, 3696 cm
-1
, 3670 cm
-1
,
3655 cm
-1
, a nd 3622 cm
-1
, OH
stretching; 1117 cm
-1
and 1038 cm
-1
,
Si-O stretchi ng; 938 cm
-1
and 915
cm
-1
, OH bending; 797 cm
-1
, Si-O-
Mg; 542 cm
-1
, Si-O-Al; 472 cm
-1
,
Si-O-Mg. The intensity of peaks at
3696 cm
-1
, 3670 cm
-1
, 3655 cm
-1
, and
3622 cm
-1
indicated the crystallinity
of kaolin. For bentonite, 3625 cm
-1
,
OH stretching; 1638 cm
-1
, OH bend-
ing; 530 cm
-1
, Si-O-Al; 469 cm
-1
, Si-
O-Mg. Comparison of IR spectra
showed that peaks of kaolin at 3696
cm
-1
, 3670 cm
-1
, 3655 cm
-1
, 3622
cm
-1
, 938 cm
-1
, 915 cm
-1
, and those
100.0
90.0
95.0
85.0
80.0
75.0
70.0
65.0
60.0
55.0
50.0
45.0
40.0
35.0
30.0
25.0
20.0
15.0
10.0
5.0
0.0
4000.0 3000.0 2000.0 1500.0 1000.0 400.0
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)
Wavenumber (cm
-1
)
2930
2875
3027
3345
3695
3621
2517
1871
1945
1798
1554
1732
1452
1376
1245
1159
1113
1034
916
878
754
701
546
473
425
Figure 4: IR spectrum of acrylic resin paint containing TiO
2
, polystyrene, kaolin, and CaCO
3
.
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of bentonite at 3625 cm
-1
, 1638 cm
-1
,
and 916 cm
-1
were characterist ic.
These peaks can be used to discrimi-
nate the two clay minerals.
Case Studies
Figure 2 shows the IR spectrum of
acrylic resin paint containing TiO
2
,
clay, and polystyrene in a hit-and-run
case. Figure 3 shows the IR spectra
of acrylic resin paint, TiO
2
, clay, and
polyst yrene used to i nterpret t he
spectrum of Figure 2. Figure 4 shows
Table I: Assignment of IR peaks
Acrylic Resin Paint Polystyrene CaCO
3
Wavenumber
(cm
-1
)
Vibration
Wavenumber
(cm
-1
)
Vibration
Wavenumber
(cm
-1
)
Vibration
3385 OH stretching >3000 =C-H 2517
Combination of 1440
and 1080
2934 CH
3
stretching 28003000 CH
3
, CH
2
stretching 1796
Combination of 1070
and 712
2877 CH
2
stretching
1601, 1583
1493, 1450
Benzene ring skeleton 1444 C-O stretching
1731 C=O stretching 1069, 1028
=C-H in ortho
substituents of benzene
in plane bending
874 C-O in-plane bending
1599
1580
Benzene ring skeleton 750, 702
=C-H in ortho
substituents of benzene
out plane bending
712 C-O out-plane bending
1454
CH
3
symmetric
bending in O-CH
3
967, 907 =CH
2
out-plane bending
1386
CH
3
symmetric
bending
1240
1160
C-O stretching
1070
760
700
=C-H bending in
ortho substituents of
benzene bending
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the IR spectra of acrylic resin paint containing TiO
2
,
CaCO
3
, bentonite, and polystyrene in a case. Figure
5 shows the IR spectra of acrylic resin paint, TiO
2
,
CaCO
3
, clay, and polystyrene to interpret the spectrum
of Figure 4.
The spectra i n bot h Figure 2 and Figure 4 are
acryl ic resin paint containing TiO
2
, clay mineral,
and polyst yrene, so t he t wo spectra were si mi lar
and hard to discri mi nate. The peak posit ions of
the above substances were as fol lows: acrylic resin
paint: 2875 cm
-1
, 1732 cm
-1
, 1453 cm
-1
, 1394 cm
-1
,
1162 cm
-1
, 759 cm
-1
, and 701 cm
-1
; TiO
2
: 800 cm
-1
and ~500 cm
-1
; polystyrene: 3027 cm
-1
, 1493 cm
-1
,
1453 cm
-1
, 1330 cm
-1
, 1028 cm
-1
, 843 cm
-1
, 759 cm
-1
,
and 701 cm
-1
; clay minerals: 3625 cm
-1
, 1120 cm
-1
,
1028 cm
-1
, 535 cm
-1
, and 473 cm
-1
. The assignments
of the functional groups in the spectrum are listed
in Table I. Without the information from clay min-
erals and CaCO
3
in Figure 4, it would not be easy to
discriminate between the two samples and avoid a
wrong certificate of authenticity.
In Figure 2, only one peak (3625 cm
-1
) was found
above 3000 cm
-1
. Weak absorbance appeared at
4000.0 3000.0 2000.0 1500.0 1000.0 400.0
3622
3696
3060
3027 2923
2850
2875
2958
3385
1731 1554
1471
1230
1167
1073
815
760
702 536
818
841
757 702
540
907
965
1028
1069
1181 1372
1452
1149 160
1434
1117 1032
915
798
694
538
473
713
876
1796 2513
1357
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)
Wavenumber (cm
-1
)
(a)
(b)
(c)
(d)
(e)
Figure 5: IR spectra of (a) acrylic resin paint, (b) TiO
2
,
(c) polystyrene, (d) kaolin, and (e) CaCO
3
.
4000 3500 3000 2500 2000 1500 1000 500
10
20
30
40
50
60
70
80
90
100
65
70
75
80
85
90
95
100
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)
T
r
a
n
s
m
i
t
t
a
n
c
e

(
%
)
Wavenumber (cm
-1
)
Figure 6: IR spectra of GBW03101a (top, clay) and GBW 03121
(bottom, kaolin).
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1648 cm
-1
and only one peak (916
cm
-1
) appeared i n t he 9001000
cm
-1
region. Si-O-Al and Si-O-Mg
vibration appeared at 530 cm
-1
and
469 cm
-1
, respectively. In Figure 4,
there were four peaks in the region
greater than 3000 cm
-1
(3696 cm
-1
,
3670 cm
-1
, 3655 cm
-1
, and 3622 cm
-1
)
and two peaks in the 9001000 cm
-1
regi on (938 cm
-1
and 915 cm
-1
),
which is not the same as in Figure
2. Si-O-Al and Si-O-Mg vibration
appeared at 546 cm
-1
and 473 cm
-1
,
respectively. Bentonite and kaolin
were identified from the two spec-
t ra separately; t herefore, t he t wo
samples were discriminated.
Raman Spectroscopy
There are many kinds of clay miner-
als with different components and
crystal l i nit y. Some mi nerals can-
not be easi ly discri mi nated by IR
spectroscopy. Furthermore, peaks
of many inorganic compounds (in-
cluding clay minerals in this study)
of ten appeared i n t he region less
than 500 cm
-1
and cannot be ana-
lyzed with IR spectroscopy. Raman
spectroscopy offers a new and pow-
erful tool in solving this problem. In
this study, Raman spectroscopy was
employed for future determination
of clay minerals and paints.
Figure 6 shows the IR spectra of
two China National Standard Mate-
rials: GBW03101a (one kind of clay
minerals) and GBW 03121 (kaolin).
Indicative peaks above 3000 cm
-1
,
9001000 cm
-1
, and 1640 cm
-1
were
too weak to employ as qual itative
peaks even with an MCT detector.
For Raman analysis, both samples
were found to have serious f luores-
cence interference. Sample bleaching
for 60 min and 39 accumulations
were used i n sample preparat ion
to obt ai n bet ter spect ra. Signal s
i n t he 10003000 cm
-1
region of
Raman shifts still were affected by
f luorescence i nterference, which
will not be discussed further in this
study. Figure 7 shows t he Raman
spect ra of GBW03101a (clay) and
GBW 03121 (kaol i n) i n t he 130
1000 cm
-1
region. Figure 8 shows
the Raman spectra of GBW03101a
(clay) and GBW 03121 (kaol i n) i n
the 30004000 cm
-1
region. Signifi-
cant differences in Raman spectra
of the two minerals were observed
in Figures 7 and 8. Peaks of kaolin
appeared at 144 cm
-1
, 196 cm
-1
, 240
cm
-1
, 274 cm
-1
, 334 cm
-1
, 393 cm
-1
,
428 cm
-1
, 464 cm
-1
, 508 cm
-1
, 636
cm
-1
, 706 cm
-1
, 749 cm
-1
, 790 cm
-1
,
912 cm
-1
, 934 cm
-1
, 3240 cm
-1
, 3623
cm
-1
, 3654 cm
-1
, 3667 cm
-1
, and 3698
cm
-1
. Peaks of GBW03101a appeared
at 140 cm
-1
, 198 cm
-1
, 278 cm
-1
, 459
cm
-1
, 603 cm
-1
, 616 cm
-1
, 687 cm
-1
,
708 cm
-1
, 779 cm
-1
, 930 cm
-1
, 3240
cm
-1
, and 3800 cm
-1
. The two sam-
ples were discriminated clearly in
Raman spectra.
Conclusion
In this study, FT-IR and Raman mi-
croscopy were employed to investi-
gate different kinds of clays to dis-
criminate the paints in hit-and-run
cases. The IR and Raman spectra
were tentatively interpreted. The in-
dicative peaks distinguishing kaolin
(3696 cm
-1
, 3670 cm
-1
, 3655 cm
-1
,
3622 cm
-1
, 938 cm
-1
, and 915 cm
-1
)
and bentonite (3625 cm
-1
, 1638 cm
-1
,
and 916 cm
-1
) were summarized in
IR spect ra. Raman spect roscopy
was used for some kinds of clay that
could not be discriminated from ka-
olin in IR spectrum. Kaolin peaks
in the region greater than 3000 cm
-1
and at 934 cm
-1
, 636 cm
-1
, and 274
cm
-1
i n its Raman spectrum were
found to be characteristic and can
be used as indicators. The method
was applied and successful ly veri-
fied in a complex case. Three kinds
of clay minerals were investigated in
this study to set up a database with
adequate spectra. Spectra of more
kinds of clay minerals and the com-
200 300 400 500 600 700 800 900 1000
Raman shift (cm-1)
-10,000
10,000
20,000
30,000
40,000
50,000
60,000
70,000
80,000
90,000
100,000
110,000
120,000
130,000
0
C
o
u
n
t
s
Figure 7: Raman spectra of GBW03101a (top, clay) and GBW 03121 (bottom, kaolin) (1301000 cm
-1
).
3100 3200 3300 3400 3500 3600 3700 3800 3900 4000
Raman shift (cm-1)
0
10,000
20,000
30,000
40,000
C
o
u
n
t
s
Figure 8: Raman spectra of GBW03101a (top, clay) and GBW 03121(bottom, kaolin) (30004000 cm
-1
).
bined spectra of clays and paints will
be involved in future studies.
References
(1) P.G. Rodgers, R. Cameron, N.S. Cart-
wright, W. H. Clark, J. S. Deak, and
E.W.W. Norman, Can. Soc. Forensic.
Sci. J. 9, 114 (1976).
(2) E.M. Suzuki, J. Forensic. Sci. 41, 376
392 (1996).
(3) ASTM E1610-02 Standard Guide for
Forensic Paint Analysis and Compari-
son (2008).
(4) Scientific Working Group on Materials
Analysis (SWGMAT). Forensic Paint
Analysis and Comparison Guidelines
(2000).
(5) S. Ryland, G. Bishea, L. Brun-Conti,
M. Eyring, B. Flanagan, T. Jergovich,
D. MacDougall ,and E. Suzuki, J. Fo-
rensic. Sci. 46, 3145 (2001).
(6) F.T. Tweed, R. Cameron, J. S. Deak,
and P.G. Rodgers, Forensic. Sci. 4,
211218 (1974).
(7) B. D. Thor bur n and K. P. Dool an,
Anal . Chi m. Act a. 539, 145155
(2005).
(8) J. Zieba-Palus, J. Molecular. Struc.
511, 327335 (1999).
(9) K. Flynn, R. OLear y, C. Lennard, C.
Roux, and B. J. Reedy, J. Forensic. Sci.
50, 832-841 (2005).
(10) G.P. Voskertchian, J. Forensic. Sci. 40,
823825 (1995).
(11) S.E. J. Bell, L. A. Fido, S. J. Speers, W. J.
Armstrong, and S. Spratt, Appl. Spec-
trosc. 59, 13331339 (2005).
(12) S.E. J. Bell, L. A. Fido, S. J. Speers, W. J.
Armstrong, and S. Spratt, Appl. Spec-
trosc. 59, 3401346 (2005).
(13) T.L. Beam and W.V. Willis, J. Forensic.
Sci. 35, 10551063 (1990).
(14) J. Zieba-Palus and R. Borusiewicz, J.
Mol. Struct. 792, 286292 (2006).
(15) B.K. Kochanowski and S.L. Morgan, J.
Chromatogr. Sci. 38, 100108 (2000).
(16) B. Tyagi, C. D. Chudasama, and R.V.
Jasra, Spectrochim. Acta. A. 64, 273
278 (2006).
(17) J. Madejov, H. Plkov, and P. Kom-
adel, IR Spectroscopy of Clay Miner-
als and Clay Nanocomposites Spec-
troscopic Properties of Inorganic and
Organometal l ic Compounds (RSC
Publishing, 2010).
(18) J. M. Feng, Application of Infrared
Spectrometry in The Trace Evidence
(Chemistry industry Press, 2009) (in
Chinese).
Yanming Cai and Rongguang
Shi are with the Agro-Environment
Monitoring Center, Ministry of
Agriculture in China.
Jungang Lv, Jimin Feng,
Yong Liu, Zhaohong Wang,
and Meng Zhao are with the
Procuratoral Technology and Information
Research Center at the Supreme
Peoples Procuratorate in Beijing, China.
Please direct correspondence to:
sdtaljg@163.com.
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I
nductively coupled plasmamass spectrometry (ICP-MS)
is a powerful instrumental technique that has become in-
creasingly popular in recent years, especially because of
a reduction in costs and the growing demand for fast, sen-
sitive analytical methods from developing economies (1).
Despite their high sensitivity and multielement capabilities,
quadrupole-based instruments present an important limi-
tation related to their intrinsic inability to solve spectral in-
terferences in the 1 amu range. Thus, polyatomic ions with
mass-to-charge ratios (m/z) close to the analytes can severely
compromise ICP-quadrupole mass spectrometry (QMS) sen-
sitivity and accuracy. Such interfering ions can be formed
by interactions among species originated in the plasma, the
solvent, the sample matrix, and atmosphere gases diffusing
into the plasma. The problem is even more critical for spe-
cies present in high concentrations in one of the interference
sources for example,
40
Ar
+
,
40
Ar
35
Cl
+
,
12
C
16
O
+
,
14
N
2
+
, and
16
O
2
+
and can compromise the determination of important
George L. Donati, Renata S. Amais, and Joaquim A. Nbrega
One of the main limitations with inductively coupled plasmamass spectrometry (ICP-MS) is related
to the occurrence of spectral interferences. Considering the relatively low resolution presented by
quadrupole-based mass spectrometry (ICP-QMS), sensitivity and accuracy can be compromised by
interfering ions formed in the plasma. Several strategies have been proposed to overcome the prob-
lem, and the most successful ones are based on high-resolution instruments, mixed-gas plasmas,
or collision-reaction cells and interfaces. A different approach was recently proposed based on the
idea that interfering polyatomic ions and some plasma naturally occurring Ar species present similar
behaviors. The so-called interference standard method (IFS) uses the analytical to IFS signal ratio
associated with external calibration to minimize the interfering species contribution to the analytical
signal, thereby improving ICP-QMS accuracy. In this work, the efficiency of the IFS method in the
determination of Si is evaluated. A 130% recovery was found for
28
Si determined in a standard refer-
ence material (Typical Diet, NIST 1848a) using the conventional external calibration method with-
out any interference correction. Such high recovery is a result of spectral interferences caused by
molecular ions such as N
2
+
and
12
C
16
O
+
. On the other hand, no statistically significant difference at a
95% confidence level was found between reference- and IFS-determined values using the
36
ArH
+
or
38
Ar
+
probes. Limits of detection of 6.0, 5.0, and 8.0 g/L were calculated for determinations at m/z
28 or using the 28/37 and 28/38 signal ratios, respectively. Possible mechanisms responsible for the
IFS method efficiency also are discussed here.
Improving Accuracy in
Inductively Coupled Plasma
Quadrupole Mass Spectrometry:
The Interference Standard Method
April 2012 Spectroscopy 27(4) 45 www. spect roscopyonl i ne. com
elements such as Ca, As, Si, and S. Con-
sidering all of these variables, it is clear
that correcting spectral interferences in
ICP-QMS is not trivial. Several strate-
gies have been proposed to overcome
this problem, and the most common
are based on collision-reaction cells and
interfaces (2,3), mixed-gas plasmas (4,5)
and mathematical correction (6,7).
A different approach to reducing
spectral interferences in ICP-QMS was
recently proposed by Donati and col-
leagues (8). The interference standard
method (IFS) uses Ar species naturally
present in the plasma to reduce the con-
tribution of interfering polyatomic ions
to the analytical signal. This method
uses the same reasoning behind a con-
ventional internal standard method,
but targets the interfering species rather
than the analytes. The method assumes
that Ar ions and some polyatomic spe-
cies present similar behaviors in the
plasma and that by using the analytical
to IFS signal ratio associated with an ex-
ternal calibration method, it is possible
to improve accuracy in ICP-QMS deter-
minations. In fact, significant improve-
ments have been reported by using this
strategy even for some severely affected
elements, such as S and Fe (9).
In this article, the IFS method capa-
bilities are demonstrated by determining
Si in a standard reference material and
comparing the results with values ob-
tained with a conventional external cali-
bration method without any interference
correction. Determining this element by
ICP-QMS is not a trivial task, especially
for nitric aciddigested samples that
contain high concentrations of elements
that are precursors of Si main interfer-
ences. Ions such as
14
N
2
+
and
12
C
16
O
+
,
which present m/z close to the most
abundant isotope of Si (
28
Si, 91.23%), can
significantly compromise accuracy and
prevent determinations in complex ma-
trices. The IFS probes
36
ArH
+
and
38
Ar
+
were used to improve accuracy. Possible
mechanisms contributing to the method
efficiency also are discussed.
Experimental
Instrumentation
An inductively coupled plasmaquad-
rupole mass spectrometer (model 820-
MS, Varian) was used in all determina-
tions. The sample introduction system
comprised an automatic sampler (SPS3,
Varian), a concentric nebulizer, and a
double-pass, Scott-type spray chamber.
The spray chamber temperature was
controlled by a Peltier device and was
kept at 2 C to minimize the formation
of oxides. The analyte was monitored at
m/z = 28, and the IFS probes were moni-
tored at m/z = 37 and 38. Table I presents
the operational conditions used in this
work.
A cavity microwave oven (Ethos
1600, Milestone-MLS) was used for
sample digestion.
Reagents, Standard
Reference Solutions, and Samples
Ultrapure HNO
3
was produced using
a sub-boiling distillation system (Mile-
stone) and was used in the sample di-
gestion and preparation of all standard
reference solutions. Hydrogen peroxide
(30% m/m, Labsynth) also was used for
sample preparation. All standard refer-
ence solutions were prepared by dilution
of a 1000-mg/L Si stock solution (Que-
mis) with distilleddeionized water (18.2
Mcm, Milli-Q, Millipore) in 1% (v/v)
HNO
3
medium. The external calibra-
tion method was used in all determina-
tions. All glass, propylene, or PTFEPFA
materials were kept in 10% (v/v) HNO
3
overnight and rinsed with distilledde-
ionized water before use. The Ar plasma
source was a 99.999% liquid argon Dewar
(White Martins). A standard reference
material (Typical Diet, SRM 1848a) from
Table I: ICP-QMS operating conditions
Instrumental Parameter Operating Condition
Plasma gas ow rate (L/min) 18.0
Auxiliary gas ow rate (L/min) 1.8
Nebulizer gas ow rate (L/min) 0.93
Sheath gas ow rate (L/min) 0.19
Peristaltic pump rate (rpm) 6
Sampling depth (mm) 5.5
RF power (kW) 1.4
Points per peak 3
Scans per replicate 3
Replicate per sample 5
Dwell time (ms) 10
First extraction lens (V) -1
Second extraction lens (V) -172
Third extraction lens (V) -227
Corner lens (V) -307
Mirror lens right (V) 40
Mirror lens left (V) 35
Mirror lens bottom (V) 27
Entrance lens (V) 0
Fringe bias (V) -2.5
Entrance plate (V) -29
the National Institute of Standards and
Technology (NIST) was used to check
the method accuracy.
Sample Preparation
Approximately 250 mg of Typical Diet
was accurately weighted in PTFE
PFA digestion f lasks. Aliquots of 2.5
mL of concentrated ultrapure HNO
3
(14 mol/L) were added to each sample
replicate (n = 3) and a predigestion pe-
riod of 30 min at room temperature
was observed. Then, a volume of 2.5
mL of distilleddeionized water was
added to each flask and an additional
period of 30 min without heating was
observed. Final ly, 3.0 mL of H
2
O
2
30% m/m was added to the digestion
f lasks, which were then submitted to
microwave-assisted digestion in a cav-
ity oven. Analytical blanks were pre-
pared in the same manner without any
sample. The digestion heating program
used consisted of five steps: 250 W for
2 min at 80 C; 0 W for 3 min at 70 C;
550 W for 4 min at 120 C; 650 W for 5
min at 180 C; and 750 W for 3 min at
200 C. The solutions were allowed to
cool down, transferred to 15-mL poly-
ethylene tubes, and diluted to a final
volume of 10 mL with distilleddeion-
ized water. Further dilution was then
carried out just before analysis to en-
sure the analyte concentration compat-
ibility with the analytical calibration
curve linear range.
Improving ICP-QMS Accuracy
As previously discussed, the relatively
Table II: Determination of Si in typical diet (NIST SRM 1848a) by ICP-QMS using the
external calibration method with or without the IFS correction
Mass-to-Charge Ratio (m/z) Si Content (mg/kg)
Reference Found
*
28 78.7 102 14
28/37 79 8
28/38 88 15
*
Values are the mean 1 standard deviation (n = 3)
1.02
1
0.98
0.96
0.94
0.92
0.9
0.88
Replicate
R
e
l
a
t
i
v
e

i
n
t
e
n
s
i
t
y
0 5 10 15 20
m/z = 28
m/z = 37
m/z = 38
Figure 1: Signal profiles for a 1% (v/v) solution of HNO
3
determined by ICP-QMS in 20 consecutive
measurements.
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low resolution of ICP-QMS may be an
important limitation for complex ma-
trix applications. This aspect is even
more critical for elements presenting
major isotopes that are prone to severe
spectral interferences (10). Silicons most
abundant isotope at m/z 28 was used to
determine this element in a standard
reference material and the results for a
conventional external calibration with
or without applying the IFS method
are compared in Table II. For the IFS
method, the ratio between signal inten-
sities at m/z 28 (analytical signal) and m/z
37 or 38 (IFS) were used for all reference
solutions, blanks, and sample replicates.
As we expected, for an organic com-
plex matrix submitted to acid digestion
with HNO
3
, overestimated values were
obtained for Si determined at m/z 28,
because of spectral interferences caused
by
14
N
2
+
and
12
C
16
O
+
(11). Using the ex-
ternal calibration method without IFS
correction, a recovery of 130% was ob-
tained for Typical Diet (NIST 1848a).
On the other hand, significant accu-
racy improvements were observed for
determinations using either the
36
ArH
+

or the
38
Ar
+
IFS probes. Results for the
28/37 and 28/38 ratios presented no
statistically significant difference from
the reference value at a 95% confidence
level (Table II).
IFS Correction
The IFS method is based on the hypoth-
esis that interfering ions and IFS probes
present similar behaviors in the plasma
(8). A piece of evidence to support this
assumption is presented in Figure 1. In
this case, a 1% (v/v) HNO
3
solution was
analyzed by ICP-QMS, and the signals at
m/z 28, 37, and 38 were monitored during
20 consecutive measurements. In general,
it can be observed that there is a similar
signal profile for all m/z monitored, which
may indicate similar behaviors for
14
N
2
+
,
36
ArH
+
, and
38
Ar
+
in the plasma. The
correlation coefficients calculated from
the data presented in Figure 1 were equal
to 0.85 and 0.54 for the 28/37 and 28/38
pairs. The values and results presented in
Table II suggest that the closer the rela-
tionship between the interfering ion and
the IFS probe, the better the accuracy
while using the IFS strategy. It is impor-
tant to note in this case that variations in
interfering and IFS signals must not only
present a relatively linear relationship
(that is, a correlation coefficient close to 1),
but also have similar magnitudes, which
may be the case considering the results in
Table II. Another important observation
is that an eventual signal overlap at the IFS
probe m/z can compromise its efficiency.
The IFS probe at m/z 37, for example, will
probably have a negative effect on accu-
racy while analyzing samples with high
concentrations of Cl because of the signal
overlap from the
37
Cl isotope. In this con-
text, an interesting advantage of using the
38
Ar
+
IFS probe is that it presents no signal
overlap from other species.
The mechanism responsible for the
IFS method efficiency is not yet under-
stood, but it might be related to thermo-
dynamic equilibria in the plasma and to
direct and indirect interactions between
interfering ions and IFS probes (8). Con-
sidering
28
Si
+
spectral interferences, the
possibility of direct interactions between
the
36
ArH
+
IFS probe and interfering
precursor species such as N
2
and CO
may be demonstrated by the reactions
represented in equations 1 and 2 (12).
In this case, a decrease in the IFS signal
would be indirectly related to the same
Table III: Instrumental limits of detection and quantification for the determination
of
28
Si
+
by ICP-QMS using the external calibration method with or without the IFS
correction
Mass-to-Charge Ratio (m/z) LOD (g/L) LOQ (g/L) BEC (g/L)
28 6.0 20 102
28/37 5.0 20 107
28/38 8.0 30 114
t
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behavior for the interfering species,
since IFS and interfering ion precursors
would be consumed. These reactions are
both relatively fast and thermodynami-
cally favorable, with H equal to -1026
and -581 kJ/mol, respectively (13).
ArH
+
+ N
2
N
2
H
+
+ Ar
k = 8.00 10
-10
cm
3
/s [1]
ArH
+
+ CO HCO
+
+ Ar
k = 1.25 10
-9
cm
3
/s [2]
where k is a rate constant. In addition
to these direct reactions, it is possible
that both interfering species and IFS
probes interact in a similar manner
with the same reactant, which would
also result in similar signal profiles.
This fact is exemplified by equations
35 (1416). It can be observed that the
interfering ion N
2
+
and the IFS probes
36
ArH
+
and
38
Ar
+
present similar rate
constant values (k) for reactions with
H
2
O. They also present similar energy
variations, that is, -288, -303, and -315
kJ/mol, respectively (13).
N
2
+
+ H
2
O H
2
O
+
+ N
2
k = 2.80 10
-9
cm
3
/s [3]
Ar
+
+ H
2
O H
2
O
+
+ Ar
k = 1.80 10
-9
cm
3
/s [4]
ArH
+
+ H
2
O H
3
O
+
+ Ar
k = 4.50 10
-9
cm
3
/s [5]
Analytical Figures of Merit
As it was observed in previous works
(8,9), the IFS method has limited impact
on sensitivity (Table III). This fact is ex-
pected considering that the interfering
species are not physically destroyed. On
the other hand, a precision depreciation
would also be expected by applying the
IFS method because another source of
noise is being added (the IFS signal).
However, depending on the source of
noise, this precision depreciation could
be negligible, as can be seen in Table II.
The precision varies from 14% without
the IFS method to 10% and 17% with the
28/37 and 28/38 ratios, respectively. Table
III presents the instrumental limits of de-
tection (LOD) and quantification (LOQ)
for determinations with or without the
IFS method. The LOD was calculated as
three times the background equivalent
concentration (BEC) and multiplied by
the blank relative standard deviation
(RSD, n = 20) (17). The BEC was obtained
by dividing the Si concentration in one of
the calibration curve reference solutions
by its respective signal-to-background
ratio (SBR). The SBR is the net analytical
signal divided by the blank signal. The
LOQ was calculated as 10 times BEC,
multiplied by the blank RSD (n = 10).
Conclusions
The interference standard method is an
interesting alternative to correct spectral
interferences in ICP-QMS determinations.
No instrumental modification, reagent ad-
dition, or introduction of reactive gases is
required, which contributes to easy imple-
mentation in routine procedures.
It is important to note that the accu-
racy improvements observed in this and
previous works using the IFS method
may be a result of complex mechanisms.
This works goal is not to elucidate such
mechanisms, but to present some pieces
of evidence that may contribute to a bet-
ter understanding of the method. More
fundamental studies and application to
different analytical contexts are nec-
essary to access the full potential and
shortcomings of the IFS strategy.
Acknowledgments
The authors would like to thank the
Fundao de Amparo Pesquisa do Es-
tado de So Paulo (FAPESP) for grants
and fellowships provided (2006/59083-
9, 2010/50238-5, and 2010/17387-7). The
support from the Instituto Nacional
de Cincias e Tecnologias Analticas
Avanadas, Conselho Nacional de De-
senvolvimento Cientfico e Tecnolgico
(INCTAA, CNPq, and FAPESP) also is
greatly appreciated.
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Amais, and Joaquim A. Nbrega
are with the Group of Applied Instrumental
Analysis, in the Department of Chemistry
at Federal University of So Carlos in So
Carlos, SP, Brazil. Please direct correspon-
dence to: georgedonati@yahoo.com.br.
Product resources
Purity test application note
An application note from
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a purity test of chemical
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of As determination in
sulfuric acid with the
HydrEA hydridegraphite
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According to the publication,
the method is suited for
analysis of hydride-forming
elements. Analytik Jena
AG, Jena, Germany;
www.analytik-jena.de
Fiber-optic Raman probes
FiberTech Opticas compact
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are designed to provide
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Polarizer
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Hyperspectral imaging camera
Horiba Scientifics Verde
hyperspectral imaging camera is
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Spectrometer
The AvaSpec-ULS2048XL
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Avantes, Broomfield, CO; www.avantes.com
Diode source
Horibas DeltaDiodes
diode source is designed
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IR gas cell
The 2.4 m IR gas cell from PIKE is
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According to the company, features
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EDXRF elemental analyzer
Rigakus benchtop energy dispersive X-ray
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Rigaku Corporation,
The Woodlands, TX;
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EDXRF spectrometer
Shimadzus EDX-LE energy
dispersive X-ray fluorescence
spectrometer is designed for
screening elements regulated
by RoHS/ELV directives.
According to the company, the
spectrometer is equipped with
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and a detector that does
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Shimadzu Scientific Instruments,
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Polymer identification and quantification
B&W Teks PolymerIQ
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combines the companys
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ICP-MS system
PerkinElmers NexION 300
ICP-MS system is designed
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instrument can be run in three
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PerkinElmer,
Waltham, MA;
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Raman analyzer
The ASSUR handheld Raman
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verification from Enwave
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According to the company, it
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Optronics, Inc., Irvine, CA; www.enwaveopt.com
Variable-pathlength FT-IR cell
International Crystals heated
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Hyperspectral imaging system
The HI 90 hyperspectral imaging
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Bruker Optics,
Billerica, MA;
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ICP-MS system
Thermo Fisher Scientifics iCAP
Q ICP-MS system is designed
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system features an interface
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Wine standards
Certified reference materials for
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XRF kit
Ampteks XRF Kit is designed
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Mercury analyzers
The Hydra II mercury analyzers from
Teledyne Leeman Labs are designed to
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ICP-MS system
The Agilent 8800 triple-
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FT-NIR analyzers
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Automated circular dichroism spectrometer
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VisNIR spectrometer
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Maastricht, Netherlands
www.iscre22.com/
69 SFRR 2012 Bi-Annual Meeting of the
Society for Free Radical Research
London, England
www.sfrrimeeting.org/
913 11th International Bologna
Conference on Magnetic Resonance
in Porous Media
University of Surrey, Guildford, UK
ocs.som.surrey.ac.uk/index.php/mrpm11/
mrpm11/schedConf/overview/
October
1519 22nd Annual Quality Assurance
Conference
Dallas, TX
www.epa.gov/region6/qa/index12.htm
For questions contact Jamie Carpenter at jcarpenter@advanstar.com
MEASURING COLOR BY UV-VIS
SPECTROSCOPY
A TUTORIAL
ON-DEMAND WEBCAST

Register free at http://www.spectroscopyonline.com/color
EVENT OVERVIEW:
This tutorial seminar will begin with an introduction to color
and color perception. We will then cover the goals of color
measurement: what it is, and what it is not. From there we take
the discussion on color measurements to the specics of the
instrumentation, including calibration issues, the measure-
ment of spectral reectance, and the transformation of reec-
tance to color coordinates. This will also include the various
common geometries used, and traceability and uncertainty
considerations. Finally, we will review a variety of physical color
standards and how they are used in color measurement.
Key Learning Objectives:
n
How to use UV-vis instrumentation for color measurement,
including calibration
n
How to measure spectral reectance and how to transform
reectance to color coordinates
n
How to handle traceability and uncertainty issues
PRESENTERS
David R. Wyble, PhD
Avian Rochester, LLC

Art Springsteen, PhD
Avian Technologies, LLC
MODERATOR
Laura Bush
Editorial Director
Spectroscopy
Who Should Attend:
n
Analysts who wish to
learn how to conduct
color measurement by
UV-vis
n
Analysts seeking a
refresher on key steps in
color measurement
Presented by Sponsored by
Short Courses
April
1619 Gamma Spectroscopy Course
Roswell, GA
www.ntanet.net/gs.html?gclid=CLWXp6q
vvq4CFYVV4god9keaIA
1620 Surface Analysis 2012
University of Dayton, Dayton, OH
www.surfaceanalysis.org/schedule.html
1921 Infrared Spectral Interpretation
Charleston, SC
pacslabs.com
2325 Mass Spectral Interpretation
Charleston, SC
pacslabs.com
24 UV-Vis NIR Spectrophotometer
Easton, MD
www.jascoinc.com/Training/UV-Vis-NIR-
Spectrophotometer.aspx
May
6 Basic Impedance Spectroscopy
Seattle, WA
www.electrochem.org/education/short_
courses/221/sc3/
Pittsburgh, PA
pacslabs.com
1820 Advanced MS Interpretation
Pittsburgh, PA
pacslabs.com
1920 Introduction to High Resolution
Mass Spectrometry for Qualitative and
Quantitative Analysis
Vancouver, BC
www.asms.org/Conferences/AnnualCon-
ference/ShortCourses/HighResolutionL-
CMS/tabid/205/Default.aspx
Pittsburgh, PA
pacslabs.com
June
Philadelphia, PA
pacslabs.com
July
Boston, MA
pacslabs.com
913 Infrared Spectroscopy I
Bowdoin College, Brunswick, ME
www.ircourses.org/course1.html
1620 Infrared Spectroscopy II
Bowdoin College, Brunswick, ME
www.ircourses.org/course2.html
1620 F-techniques: FCS, FCCS, FLCS,
FRET, FLIM and FRAP
Biopolis, Singapore
www.picoquant.com/_events.htm
August
Atlantic City, NJ
pacslabs.com
Atlantic City, NJ
pacslabs.com
30 Fluorescence Spectroscopy
Easton, MD
www.jascoinc.com/Training/Fluores-
cence-Spectroscopy.aspx
September
57 Single Molecule Spectroscopy and
Ultra Sensitive Analysis in the Life Sciences
Berlin, Germany
October
2 Analytical Raman Spectroscopy
Kansas City, MO
facss.org/contentmgr/showdetails.php/id/458
2 Forensic Science: Microscopy in Trace
Analysis
Kansas City, MO
facss.org/contentmgr/showdetails.php/
id/39176
2 Raman Chemical Imaging Technologies
and Methods
Kansas City, MO
id/38658
3 Infrared Spectral Interpretation:
A Strategic Approach
Kansas City, MO
id/38233
3 Professional Analytical Chemists
in Industry: A Short Course
for Undergraduate Students
Kansas City, MO
id/38659
4 Hands-on Chemometric Analysis
with the Unscrambler
Kansas City, MO
id/38663
291 November Principles and
Applications of Time-Resolved Fluo-
rescence Spectroscopy
Baltimore, MD
Showcase
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Teledyne Leeman Labs 48, 49
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What types of photovoltaic materials do you analyze with X-ray
fluorescence? And do you use other X-ray techniques as well?
Brubaker: For years, my colleagues and I within DuPonts
Corporate Center for Analytical Sciences have provided
analytical problem solving to support the development and
manufacture of materials that are widely used in todays pho-
tovoltaic modules. Examples of such products include fluo-
ropolymer and polyvinyl fluoride materials for frontsheet and
backsheet applications, respectively, as well as pastes used for
metallization within modules.
The intensification of research and development (R&D) efforts
across the photovoltaics industry has presented new opportuni-
ties to showcase the capabilities of X-ray analysis. For example, in
the development of new active-layer materials, X-ray fluorescence
(XRF) spectroscopy is used to determine elemental stoichiometry,
while X-ray absorption near edge structure (XANES) fingerprint-
ing provides for quantitative phase speciation in this system. X-ray
reflectivity (XRR), like XRF, can measure the thickness of thin
films but can also go one step further than XRF by providing
direct measurements of a films density. The complementary
information from these various X-ray techniques allows our re-
searchers valuable insights into their new materials.
Are there challenges in using XRF for this work?
Brubaker: XRF is often selected for photovoltaic-related mea-
surements because of its well-known attributes: It can be fast,
highly quantitative, and often performed with little to no sam-
ple preparation. Also, compared to other elemental analysis
techniques, such as inductively coupled plasma (ICP) spectros-
copy or neutron activation analysis (NAA), XRF has a much
greater potential to be used in at-line or online testing after
materials advance beyond the R&D phase and into the realm
of manufacturing and commercialization. It is much easier to
transfer a method from the laboratory to the frontlines when
the basic underlying technology remains the same.
I regularly tell colleagues that the most frequent challenge
with developing quantitative XRF methods (perhaps 9 times
out of 10) is acquiring acceptable standards for calibration,
and this is particularly true with photovoltaic-related materials.
The most accurate methods require well-characterized, matrix-
matched standards because of XRFs susceptibility to inter-
element and matrix effects. Samples related to our photovoltaic
research tend to be unique and first of a kind, meaning that
standards are seldom available. We often have to characterize
some samples by other techniques, such as ICP and NAA, so
that those samples may ultimately serve as our standards. Other
times, we have to be a bit more creative in coming up with stan-
dards. In one case, for example, we developed a fusion prepara-
tion that enabled us to make our own standards.
Could you explain how you use XRF for the characterization
and quality control of metallization pastes?
Brubaker: Our metallization pastes represent a wide range of
compositions, each highly specialized for an intended applica-
tion. Pastes for frontside metallizations, for example, consist
primarily of silver, whereas aluminum tends to be the major
component of backside pastes. Various glass frit materials are
also introduced into compositions to provide adhesion prop-
erties when an end user fires a paste onto a substrate.
These pastes are largely inorganic in nature; therefore, XRF
provides an excellent means for their elemental characterization.
By XRF we can measure a paste nondestructively as received
on just a thin polypropylene film support allowing the sample
to be retained for additional testing and thus conserving as much
of the high valued material as possible. (Remember that silver is
not cheap these days.) High-concentration elements such as Ag
and Al are best determined by XRFs fundamental parameters
methodology; at the same time, a minimal amount of sample
also has to be analyzed by ICP to determine any trace elements
and contaminants, given the lack of XRF standards for such a
variety of paste compositions. We have found this complemen-
tary approach of using both XRF and ICP gives our teams the
most complete and efficient elemental picture of the pastes.
This interview was edited for length and clarity.
For the full interview with Brubaker, please visit:
www.spectroscopyonline.com/Brubaker

As interest increases in expanding the use of renewable energy, compa-
nies like DuPont are developing new photovoltaic materials for use in solar
panels. Spectroscopy recently spoke to Dr. Wayne Brubaker, senior research
chemist at Duponts Corporate Center for Analytical Sciences, about the use
of X-ray fluorescence spectroscopy in the analysis of those materials, during
both development and manufacturing.
X-ray Fluorescence Analysis Advances
the Development and Manufacture of
Photovoltaic Materials
Elemental Speciation Made Easy and Robust
with Separations (HPLC and GC) Systems
Interfaced to an Agilent ICP-MS
ON-DEMAND WEBCAST
Register free at www.spectroscopyonline.com/elemental
EVENT OVERVIEW:
Elemental speciation has come into greater demand in environmen-
tal, food, clinical, and life science applications, and rapid, robust instru-
mental methods that are user-friendly have been needed to meet
this demand. New hyphenated systems such as the Agilent Bio-inert
1260 HPLC system interfaced to a 7700 ICPMS have been introduced
to meet these needs.

User-friendly innovations such as fully integrated chromatographic
control in the ICP-MS software, High Matrix Introduction, and the
Octapole Reaction system to remove eluant interferences increase
productivity and condence in results. The ease with which an Agilent
HPLC or GC is interfaced to and controlled by the 7700 ICP-MS along
with data processing will be discussed.

Several hardware and software tools will be discussed such as micro-
bore LC columns, which improve chromatographic resolution and pro-
duce more robust plasmas as a result of lower solvent loading. Soft-
ware tools such as Compound Independent Calibration (CIC) allow
quantitation of dicult-to-nd species without even having them in
calibration standards.

Straightforward speciation experimental setup and applications for
As, Se, Cr, and Hg species in a number of matrices will be presented,
including solutions for the recently proposed USP regulations.
Key Learning Objectives:
G Learn to setup user-friendly
speciation experiments, methods,
and applications
G Learn about new technology
to improve performance for
speciation applications
G Learn about new speciation
applications for research
Who Should Attend:
G Beginner and advanced users of
HPLC and GC speciation techniques
G Those interested in hyphenated
atomic spectroscopy and
spectrometry techniques
G Researchers and scientist currently
doing or planning on doing
speciation work
G Lab managers and directors
interested in increasing lab
capability and productivity
Presenter:
Jonathan Talbott, Ph.D.
Application Engineer
Atomic Spectroscopy
Moderator:
Meg Evans
Managing Editor
Spectroscopy
Presented by
Sponsored by
For questions contact Jamie Carpenter at jcarpenter@advanstar.com
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