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RUN YOUR MODEL IN SIX STEPS

0) Before we start, most worksheets have special comments in cells


to help you out. You can recognize the comments by the red, small triangle
in the upper-right hand corner like the one this cell has. Just move your pointer over
the cell to see the comment. To see all the comments, under the "View" menu, select the
"Comments" menu item
1) Click the "model" worksheet tab below and enter your reactions in
the cells provided.
2) Click the "CONTROL" worksheet tab below and click
the "Make Species Spreadsheet from Model"
3) Click the "species" worksheet tab below and edit the initial concentrations, type a "Y" in the
"Display Output ?" column for any species you wish to plot.
4) Click the "parm" worksheet tab and enter your desired simulation time in the DAYS,HOURS,
MINUTES, SECONDS cells
5) Click the "CONTROL" worksheet tab below and click
the "RUN" button. If you do not have a registration key, you will also
have to press the ENTER key three times in the KINTECUS window
(ie, click in the KINTECUS window, press ENTER three times)
6) Click the "Plot Results" button on the CONTROL worksheet. That's it!!
8) OPTIONAL: If you wish to include temperature evolution plots and reverse rate
autocalculations, type -THERM on the Kintecus Switches cell located on the CONTROL
worksheet. See the excel file "Combustion_workbook_OH.xls" as an example!
9) OPTIONAL: If you wish to FIT experimental data to a model, enter your data in the "fitdata"
worksheet, with Time(s) as the first column, first row. The species names should follow the
Time(s) heading on the same row. Place your species/temperature data under the appropriate
species column (if a species is missing data for a time point, place an N in the cell). Append a
question mark, "?", to the end of values you wish for Kintecus to regress/fit. Type the additional
switch "FIT:2:3:FITDATA.TXT" in the KINTECUS SWITCHES cell located on the CONTROL
worksheet. You can also tryFIT:1:3:FITDATA.TXT , -FIT:1:1:FITDATA.TXT and
FIT:2:1:FITDATA.TXT. Run Kintecus. You can see the "Enzyme_Regression_Fitting.xls" file as an
example!!
10) OPTIONAL: If you wish to do sensitivity analysis just use the SENSIT:1 on the command
line.
11) There are many other interesting things you can do with your model, so please
be sure to read the Kintecus.pdf documentation!

Experimental_vs_FITTED_DATA_Plot
Concentration

0.00014

0.00012

0.0001

0.00008
FIT(>FE(I
II))

0.00006

0.00004

0.00002

0
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
6.00E+01
1.20E+02
1.80E+02
2.40E+02
3.00E+02
3.60E+02
4.20E+02
4.80E+02
5.40E+02
6.00E+02
9.00E+02
1.20E+03
1.50E+03
1.80E+03
2.10E+03
2.40E+03
2.70E+03
3.00E+03
3.30E+03
3.60E+03
3.90E+03
4.20E+03
4.50E+03
4.80E+03
5.10E+03
5.40E+03
5.70E+03
6.00E+03
6.30E+03
6.60E+03
6.90E+03
7.20E+03
7.50E+03
7.80E+03
8.10E+03
8.40E+03
8.70E+03
9.00E+03
9.30E+03
9.60E+03
9.90E+03
1.02E+04
1.05E+04
1.08E+04
1.11E+04
1.14E+04
1.17E+04
1.20E+04
1.23E+04
1.26E+04
1.29E+04

FIT(>FE(III >FE(III)
1.19E-04 0.000119
1.12E-04
1.07E-04
1.02E-04
9.76E-05
9.39E-05
9.05E-05
8.76E-05
8.50E-05
8.28E-05
8.07E-05 0.000116
7.34E-05
6.89E-05 0.000116
6.59E-05
6.36E-05 0.000114
6.16E-05
5.99E-05
5.83E-05
5.68E-05
5.54E-05
5.40E-05 0.000103
5.26E-05
5.13E-05
5.00E-05
4.88E-05
4.76E-05
4.64E-05
4.52E-05
4.41E-05
4.30E-05
4.19E-05
4.09E-05
3.98E-05 9.0E-005
3.88E-05
3.79E-05
3.69E-05
3.60E-05
3.51E-05
3.42E-05
3.34E-05
3.25E-05
3.17E-05
3.09E-05
3.02E-05
2.94E-05
2.87E-05
2.80E-05
2.73E-05
2.66E-05
2.59E-05
2.53E-05
2.46E-05

1.32E+04
1.35E+04
1.38E+04
1.41E+04
1.44E+04
1.47E+04
1.50E+04
1.53E+04
1.56E+04
1.59E+04
1.62E+04
1.65E+04
1.68E+04
1.71E+04
1.74E+04
1.77E+04
1.80E+04
1.83E+04
1.86E+04
1.89E+04
1.92E+04
1.95E+04
1.98E+04
2.01E+04
2.04E+04
2.07E+04
2.10E+04
2.13E+04
2.16E+04
2.34E+04
2.52E+04
2.70E+04
2.88E+04
3.06E+04
3.24E+04
3.42E+04
3.60E+04
3.78E+04
3.96E+04
4.14E+04
4.32E+04
4.50E+04
4.68E+04
4.86E+04
5.04E+04
5.22E+04
5.40E+04
5.58E+04
5.76E+04
5.94E+04
6.12E+04
6.30E+04
6.48E+04

2.40E-05
2.34E-05
2.28E-05
2.23E-05
2.17E-05 3.3E-005
2.12E-05
2.06E-05
2.01E-05
1.96E-05
1.91E-05
1.87E-05
1.82E-05
1.77E-05
1.73E-05
1.69E-05
1.64E-05
1.60E-05
1.56E-05
1.52E-05
1.49E-05
1.45E-05
1.41E-05
1.38E-05
1.34E-05
1.31E-05
1.28E-05
1.25E-05
1.22E-05
1.19E-05 1.3E-005
1.02E-05
8.76E-06
7.53E-06
6.47E-06
5.57E-06
4.78E-06
4.11E-06
3.54E-06
3.04E-06
2.62E-06
2.25E-06
1.93E-06 3.8E-006
1.66E-06
1.43E-06
1.23E-06
1.06E-06
9.09E-07
7.81E-07
6.72E-07
5.78E-07
4.97E-07
4.27E-07
3.67E-07
3.16E-07

6.66E+04
6.84E+04
7.02E+04
7.20E+04
7.38E+04
7.56E+04
7.74E+04
7.92E+04
8.10E+04
8.28E+04
8.46E+04
8.64E+04
9.00E+04
9.36E+04
9.72E+04
1.01E+05
1.04E+05
1.08E+05
1.12E+05
1.15E+05
1.19E+05
1.22E+05
1.26E+05
1.30E+05
1.33E+05
1.37E+05
1.40E+05
1.44E+05
1.48E+05
1.51E+05
1.55E+05
1.58E+05
1.62E+05
1.66E+05
1.69E+05
1.73E+05

2.72E-07
2.34E-07
2.01E-07
1.73E-07
1.48E-07
1.28E-07
1.10E-07
9.44E-08
8.12E-08
6.98E-08
6.00E-08
5.16E-08 1.5E-006
3.82E-08
2.82E-08
2.09E-08
1.54E-08
1.14E-08
8.44E-09
6.24E-09
4.61E-09
3.41E-09
2.52E-09
1.86E-09
1.38E-09
1.02E-09
7.54E-10
5.57E-10
4.12E-10
3.05E-10
2.25E-10
1.67E-10
1.23E-10
9.11E-11
6.73E-11
4.98E-11
3.68E-11 9.1E-007

Experimental_vs_FITTED_DATA_Plot
Concentration

0.00014

0.00012

0.0001

0.00008
FIT(>FE(I
II))

0.00006

0.00004

0.00002

0
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
6.00E+01
1.20E+02
1.80E+02
2.40E+02
3.00E+02
3.60E+02
4.20E+02
4.80E+02
5.40E+02
6.00E+02
9.00E+02
1.20E+03
1.50E+03
1.80E+03
2.10E+03
2.40E+03
2.70E+03
3.00E+03
3.30E+03
3.60E+03
3.90E+03
4.20E+03
4.50E+03
4.80E+03
5.10E+03
5.40E+03
5.70E+03
6.00E+03
6.30E+03
6.60E+03
6.90E+03
7.20E+03
7.50E+03
7.80E+03
8.10E+03
8.40E+03
8.70E+03
9.00E+03
9.30E+03
9.60E+03
9.90E+03
1.02E+04
1.05E+04
1.08E+04
1.11E+04
1.14E+04
1.17E+04
1.20E+04
1.23E+04
1.26E+04
1.29E+04

FIT(>FE(III >FE(III)
1.27E-04 0.000127
1.23E-04
1.20E-04
1.17E-04
1.15E-04
1.13E-04
1.11E-04
1.09E-04
1.07E-04
1.05E-04
1.04E-04 0.000125
9.86E-05
9.50E-05 0.000123
9.23E-05
9.02E-05 0.000121
8.84E-05
8.68E-05
8.54E-05
8.40E-05
8.26E-05
8.13E-05 0.000118
8.01E-05
7.88E-05
7.76E-05
7.64E-05
7.52E-05
7.41E-05
7.29E-05
7.18E-05
7.07E-05
6.96E-05
6.85E-05
6.75E-05 0.000108
6.65E-05
6.54E-05
6.44E-05
6.34E-05
6.25E-05
6.15E-05
6.06E-05
5.96E-05
5.87E-05
5.78E-05
5.69E-05
5.61E-05
5.52E-05
5.44E-05
5.35E-05
5.27E-05
5.19E-05
5.11E-05
5.03E-05

1.32E+04
1.35E+04
1.38E+04
1.41E+04
1.44E+04
1.47E+04
1.50E+04
1.53E+04
1.56E+04
1.59E+04
1.62E+04
1.65E+04
1.68E+04
1.71E+04
1.74E+04
1.77E+04
1.80E+04
1.83E+04
1.86E+04
1.89E+04
1.92E+04
1.95E+04
1.98E+04
2.01E+04
2.04E+04
2.07E+04
2.10E+04
2.13E+04
2.16E+04
2.34E+04
2.52E+04
2.70E+04
2.88E+04
3.06E+04
3.24E+04
3.42E+04
3.60E+04
3.78E+04
3.96E+04
4.14E+04
4.32E+04
4.50E+04
4.68E+04
4.86E+04
5.04E+04
5.22E+04
5.40E+04
5.58E+04
5.76E+04
5.94E+04
6.12E+04
6.30E+04
6.48E+04

4.96E-05
4.88E-05
4.81E-05
4.73E-05
4.66E-05 7.7E-005
4.59E-05
4.52E-05
4.45E-05
4.38E-05
4.32E-05
4.25E-05
4.19E-05
4.12E-05
4.06E-05
4.00E-05
3.94E-05
3.88E-05
3.82E-05
3.76E-05
3.70E-05
3.65E-05
3.59E-05
3.54E-05
3.48E-05
3.43E-05
3.38E-05
3.33E-05
3.28E-05
3.23E-05 6.3E-005
2.94E-05
2.69E-05
2.45E-05
2.24E-05
2.04E-05
1.86E-05
1.70E-05
1.55E-05
1.42E-05
1.30E-05
1.18E-05
1.08E-05 9.7E-006
9.86E-06
9.00E-06
8.22E-06
7.51E-06
6.86E-06
6.26E-06
5.72E-06
5.22E-06
4.77E-06
4.35E-06
3.98E-06
3.63E-06

6.66E+04
6.84E+04
7.02E+04
7.20E+04
7.38E+04
7.56E+04
7.74E+04
7.92E+04
8.10E+04
8.28E+04
8.46E+04
8.64E+04
9.00E+04
9.36E+04
9.72E+04
1.01E+05
1.04E+05
1.08E+05
1.12E+05
1.15E+05
1.19E+05
1.22E+05
1.26E+05
1.30E+05
1.33E+05
1.37E+05
1.40E+05
1.44E+05
1.48E+05
1.51E+05
1.55E+05
1.58E+05
1.62E+05
1.66E+05
1.69E+05
1.73E+05

3.32E-06
3.03E-06
2.77E-06
2.53E-06
2.31E-06
2.11E-06
1.93E-06
1.76E-06
1.61E-06
1.47E-06
1.34E-06
1.22E-06 2.6E-006
1.02E-06
8.52E-07
7.11E-07
5.93E-07
4.95E-07
4.13E-07
3.44E-07
2.87E-07
2.40E-07
2.00E-07
1.67E-07
1.39E-07
1.16E-07
9.69E-08
8.09E-08
6.75E-08
5.63E-08
4.70E-08
3.92E-08
3.27E-08
2.73E-08
2.28E-08
1.90E-08
1.58E-08 1.1E-006

Experimental_vs_FITTED_DATA_Plot
Concentration

0.00014

0.00012

0.0001

0.00008
FIT(>FE(I
II))

0.00006

0.00004

0.00002

0
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
6.00E+01
1.20E+02
1.80E+02
2.40E+02
3.00E+02
3.60E+02
4.20E+02
4.80E+02
5.40E+02
6.00E+02
9.00E+02
1.20E+03
1.50E+03
1.80E+03
2.10E+03
2.40E+03
2.70E+03
3.00E+03
3.30E+03
3.60E+03
3.90E+03
4.20E+03
4.50E+03
4.80E+03
5.10E+03
5.40E+03
5.70E+03
6.00E+03
6.30E+03
6.60E+03
6.90E+03
7.20E+03
7.50E+03
7.80E+03
8.10E+03
8.40E+03
8.70E+03
9.00E+03
9.30E+03
9.60E+03
9.90E+03
1.02E+04
1.05E+04
1.08E+04
1.11E+04
1.14E+04
1.17E+04
1.20E+04
1.23E+04
1.26E+04
1.29E+04

FIT(>FE(III >FE(III)
1.32E-04 0.000132
1.30E-04
1.28E-04
1.27E-04
1.25E-04
1.24E-04
1.23E-04
1.22E-04
1.21E-04
1.20E-04
1.19E-04 0.00013
1.16E-04
1.13E-04 0.00013
1.12E-04
1.10E-04 0.00013
1.09E-04
1.08E-04
1.07E-04
1.06E-04
1.05E-04
1.04E-04 0.000124
1.03E-04
1.02E-04
1.01E-04
1.00E-04
9.94E-05
9.85E-05
9.76E-05
9.68E-05
9.60E-05
9.51E-05
9.43E-05
9.35E-05 0.000111
9.27E-05
9.19E-05
9.11E-05
9.03E-05
8.96E-05
8.88E-05
8.80E-05
8.73E-05
8.65E-05
8.58E-05
8.51E-05
8.43E-05
8.36E-05
8.29E-05
8.22E-05
8.15E-05
8.08E-05
8.01E-05
7.94E-05

1.32E+04
1.35E+04
1.38E+04
1.41E+04
1.44E+04
1.47E+04
1.50E+04
1.53E+04
1.56E+04
1.59E+04
1.62E+04
1.65E+04
1.68E+04
1.71E+04
1.74E+04
1.77E+04
1.80E+04
1.83E+04
1.86E+04
1.89E+04
1.92E+04
1.95E+04
1.98E+04
2.01E+04
2.04E+04
2.07E+04
2.10E+04
2.13E+04
2.16E+04
2.34E+04
2.52E+04
2.70E+04
2.88E+04
3.06E+04
3.24E+04
3.42E+04
3.60E+04
3.78E+04
3.96E+04
4.14E+04
4.32E+04
4.50E+04
4.68E+04
4.86E+04
5.04E+04
5.22E+04
5.40E+04
5.58E+04
5.76E+04
5.94E+04
6.12E+04
6.30E+04
6.48E+04

7.87E-05
7.81E-05
7.74E-05
7.68E-05
7.61E-05 8.0E-005
7.55E-05
7.48E-05
7.42E-05
7.36E-05
7.29E-05
7.23E-05
7.17E-05
7.11E-05
7.05E-05
6.99E-05
6.93E-05
6.87E-05
6.81E-05
6.76E-05
6.70E-05
6.64E-05
6.59E-05
6.53E-05
6.48E-05
6.42E-05
6.37E-05
6.31E-05
6.26E-05
6.21E-05 5.0E-005
5.90E-05
5.61E-05
5.34E-05
5.07E-05
4.83E-05
4.59E-05
4.37E-05
4.15E-05
3.95E-05
3.76E-05
3.58E-05
3.40E-05 1.8E-005
3.24E-05
3.08E-05
2.93E-05
2.79E-05
2.66E-05
2.53E-05
2.41E-05
2.29E-05
2.18E-05
2.08E-05
1.98E-05
1.88E-05

6.66E+04
6.84E+04
7.02E+04
7.20E+04
7.38E+04
7.56E+04
7.74E+04
7.92E+04
8.10E+04
8.28E+04
8.46E+04
8.64E+04
9.00E+04
9.36E+04
9.72E+04
1.01E+05
1.04E+05
1.08E+05
1.12E+05
1.15E+05
1.19E+05
1.22E+05
1.26E+05
1.30E+05
1.33E+05
1.37E+05
1.40E+05
1.44E+05
1.48E+05
1.51E+05
1.55E+05
1.58E+05
1.62E+05
1.66E+05
1.69E+05
1.73E+05

1.79E-05
1.71E-05
1.63E-05
1.55E-05
1.47E-05
1.40E-05
1.34E-05
1.27E-05
1.21E-05
1.16E-05
1.10E-05
1.05E-05 5.2E-006
9.50E-06
8.62E-06
7.82E-06
7.10E-06
6.44E-06
5.84E-06
5.30E-06
4.81E-06
4.37E-06
3.96E-06
3.60E-06
3.27E-06
2.96E-06
2.69E-06
2.44E-06
2.22E-06
2.01E-06
1.83E-06
1.66E-06
1.50E-06
1.37E-06
1.24E-06
1.13E-06
1.02E-06 2.2E-006

Experimental_vs_FITTED_DATA_Plot
Concentration

0.000025

0.00002

0.000015

FIT(>FE(I
II))
0.00001

0.000005

0
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
6.00E+01
1.20E+02
1.80E+02
2.40E+02
3.00E+02
3.60E+02
4.20E+02
4.80E+02
5.40E+02
6.00E+02
9.00E+02
1.20E+03
1.50E+03
1.80E+03
2.10E+03
2.40E+03
2.70E+03
3.00E+03
3.30E+03
3.60E+03
3.90E+03
4.20E+03
4.50E+03
4.80E+03
5.10E+03
5.40E+03
5.70E+03
6.00E+03
6.30E+03
6.60E+03
6.90E+03
7.20E+03
7.50E+03
7.80E+03
8.10E+03
8.40E+03
8.70E+03
9.00E+03
9.30E+03
9.60E+03
9.90E+03
1.02E+04
1.05E+04
1.08E+04
1.11E+04
1.14E+04
1.17E+04
1.20E+04
1.23E+04
1.26E+04
1.29E+04

FIT(>FE(III >FE(III)
2.08E-05 2.1E-005
2.06E-05
2.05E-05
2.03E-05
2.02E-05
2.01E-05
2.00E-05
1.98E-05
1.98E-05
1.97E-05
1.96E-05 2.0E-005
1.92E-05
1.90E-05 2.0E-005
1.88E-05
1.87E-05 2.0E-005
1.85E-05
1.84E-05
1.83E-05
1.82E-05
1.81E-05
1.80E-05 2.0E-005
1.79E-05
1.78E-05
1.77E-05
1.76E-05
1.75E-05
1.74E-05
1.73E-05
1.72E-05
1.71E-05
1.70E-05
1.69E-05
1.68E-05 1.8E-005
1.67E-05
1.66E-05
1.65E-05
1.65E-05
1.64E-05
1.63E-05
1.62E-05
1.61E-05
1.60E-05
1.59E-05
1.58E-05
1.57E-05
1.57E-05
1.56E-05
1.55E-05
1.54E-05
1.53E-05
1.52E-05
1.51E-05

1.32E+04
1.35E+04
1.38E+04
1.41E+04
1.44E+04
1.47E+04
1.50E+04
1.53E+04
1.56E+04
1.59E+04
1.62E+04
1.65E+04
1.68E+04
1.71E+04
1.74E+04
1.77E+04
1.80E+04
1.83E+04
1.86E+04
1.89E+04
1.92E+04
1.95E+04
1.98E+04
2.01E+04
2.04E+04
2.07E+04
2.10E+04
2.13E+04
2.16E+04
2.34E+04
2.52E+04
2.70E+04
2.88E+04
3.06E+04
3.24E+04
3.42E+04
3.60E+04
3.78E+04
3.96E+04
4.14E+04
4.32E+04
4.50E+04
4.68E+04
4.86E+04
5.04E+04
5.22E+04
5.40E+04
5.58E+04
5.76E+04
5.94E+04
6.12E+04
6.30E+04
6.48E+04

1.51E-05
1.50E-05
1.49E-05
1.48E-05
1.47E-05 1.6E-005
1.46E-05
1.46E-05
1.45E-05
1.44E-05
1.43E-05
1.43E-05
1.42E-05
1.41E-05
1.40E-05
1.39E-05
1.39E-05
1.38E-05
1.37E-05
1.36E-05
1.36E-05
1.35E-05
1.34E-05
1.33E-05
1.33E-05
1.32E-05
1.31E-05
1.30E-05
1.30E-05
1.29E-05 1.4E-005
1.25E-05
1.21E-05
1.17E-05
1.13E-05
1.09E-05
1.06E-05
1.02E-05
9.91E-06
9.59E-06
9.28E-06
8.98E-06
8.69E-06 1.1E-005
8.41E-06
8.14E-06
7.88E-06
7.62E-06
7.37E-06
7.14E-06
6.91E-06
6.68E-06
6.47E-06
6.26E-06
6.06E-06
5.86E-06

6.66E+04
6.84E+04
7.02E+04
7.20E+04
7.38E+04
7.56E+04
7.74E+04
7.92E+04
8.10E+04
8.28E+04
8.46E+04
8.64E+04
9.00E+04
9.36E+04
9.72E+04
1.01E+05
1.04E+05
1.08E+05
1.12E+05
1.15E+05
1.19E+05
1.22E+05
1.26E+05
1.30E+05
1.33E+05
1.37E+05
1.40E+05
1.44E+05
1.48E+05
1.51E+05
1.55E+05
1.58E+05
1.62E+05
1.66E+05
1.69E+05
1.73E+05

5.67E-06
5.49E-06
5.31E-06
5.14E-06
4.98E-06
4.82E-06
4.66E-06
4.51E-06
4.37E-06
4.23E-06
4.09E-06
3.96E-06 7.2E-006
3.71E-06
3.47E-06
3.25E-06
3.05E-06
2.86E-06
2.68E-06
2.51E-06
2.35E-06
2.20E-06
2.06E-06
1.93E-06
1.81E-06
1.69E-06
1.59E-06
1.49E-06
1.39E-06
1.31E-06
1.22E-06
1.15E-06
1.07E-06
1.01E-06
9.43E-07
8.83E-07
8.28E-07 3.0E-006

Experimental_vs_FITTED_DATA_Plot
Concentration

0.000025

0.00002

0.000015

FIT(>FE(I
II))
0.00001

0.000005

0
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
6.00E+01
1.20E+02
1.80E+02
2.40E+02
3.00E+02
3.60E+02
4.20E+02
4.80E+02
5.40E+02
6.00E+02
9.00E+02
1.20E+03
1.50E+03
1.80E+03
2.10E+03
2.40E+03
2.70E+03
3.00E+03
3.30E+03
3.60E+03
3.90E+03
4.20E+03
4.50E+03
4.80E+03
5.10E+03
5.40E+03
5.70E+03
6.00E+03
6.30E+03
6.60E+03
6.90E+03
7.20E+03
7.50E+03
7.80E+03
8.10E+03
8.40E+03
8.70E+03
9.00E+03
9.30E+03
9.60E+03
9.90E+03
1.02E+04
1.05E+04
1.08E+04
1.11E+04
1.14E+04
1.17E+04
1.20E+04
1.23E+04
1.26E+04
1.29E+04

FIT(>FE(III >FE(III)
1.99E-05 2.0E-005
1.97E-05
1.96E-05
1.96E-05
1.95E-05
1.94E-05
1.93E-05
1.92E-05
1.92E-05
1.91E-05
1.91E-05 2.0E-005
1.88E-05
1.87E-05 2.0E-005
1.86E-05
1.85E-05 2.0E-005
1.84E-05
1.83E-05
1.82E-05
1.81E-05
1.81E-05
1.80E-05 1.9E-005
1.79E-05
1.79E-05
1.78E-05
1.77E-05
1.77E-05
1.76E-05
1.75E-05
1.75E-05
1.74E-05
1.73E-05
1.73E-05
1.72E-05 1.9E-005
1.71E-05
1.71E-05
1.70E-05
1.69E-05
1.69E-05
1.68E-05
1.67E-05
1.67E-05
1.66E-05
1.66E-05
1.65E-05
1.64E-05
1.64E-05
1.63E-05
1.62E-05
1.62E-05
1.61E-05
1.61E-05
1.60E-05

1.32E+04
1.35E+04
1.38E+04
1.41E+04
1.44E+04
1.47E+04
1.50E+04
1.53E+04
1.56E+04
1.59E+04
1.62E+04
1.65E+04
1.68E+04
1.71E+04
1.74E+04
1.77E+04
1.80E+04
1.83E+04
1.86E+04
1.89E+04
1.92E+04
1.95E+04
1.98E+04
2.01E+04
2.04E+04
2.07E+04
2.10E+04
2.13E+04
2.16E+04
2.34E+04
2.52E+04
2.70E+04
2.88E+04
3.06E+04
3.24E+04
3.42E+04
3.60E+04
3.78E+04
3.96E+04
4.14E+04
4.32E+04
4.50E+04
4.68E+04
4.86E+04
5.04E+04
5.22E+04
5.40E+04
5.58E+04
5.76E+04
5.94E+04
6.12E+04
6.30E+04
6.48E+04

1.59E-05
1.59E-05
1.58E-05
1.58E-05
1.57E-05 1.6E-005
1.56E-05
1.56E-05
1.55E-05
1.55E-05
1.54E-05
1.53E-05
1.53E-05
1.52E-05
1.52E-05
1.51E-05
1.51E-05
1.50E-05
1.49E-05
1.49E-05
1.48E-05
1.48E-05
1.47E-05
1.47E-05
1.46E-05
1.46E-05
1.45E-05
1.45E-05
1.44E-05
1.43E-05 1.4E-005
1.40E-05
1.37E-05
1.34E-05
1.31E-05
1.28E-05
1.25E-05
1.22E-05
1.20E-05
1.17E-05
1.15E-05
1.12E-05
1.09E-05 1.2E-005
1.07E-05
1.05E-05
1.02E-05
1.00E-05
9.79E-06
9.57E-06
9.36E-06
9.15E-06
8.95E-06
8.75E-06
8.56E-06
8.37E-06

6.66E+04
6.84E+04
7.02E+04
7.20E+04
7.38E+04
7.56E+04
7.74E+04
7.92E+04
8.10E+04
8.28E+04
8.46E+04
8.64E+04
9.00E+04
9.36E+04
9.72E+04
1.01E+05
1.04E+05
1.08E+05
1.12E+05
1.15E+05
1.19E+05
1.22E+05
1.26E+05
1.30E+05
1.33E+05
1.37E+05
1.40E+05
1.44E+05
1.48E+05
1.51E+05
1.55E+05
1.58E+05
1.62E+05
1.66E+05
1.69E+05
1.73E+05

8.18E-06
8.00E-06
7.83E-06
7.65E-06
7.49E-06
7.32E-06
7.16E-06
7.00E-06
6.85E-06
6.70E-06
6.55E-06
6.40E-06 8.3E-006
6.13E-06
5.86E-06
5.60E-06
5.36E-06
5.13E-06
4.90E-06
4.69E-06
4.49E-06
4.29E-06
4.11E-06
3.93E-06
3.76E-06
3.60E-06
3.44E-06
3.29E-06
3.15E-06
3.01E-06
2.88E-06
2.76E-06
2.64E-06
2.52E-06
2.41E-06
2.31E-06
2.21E-06 5.7E-006

Experimental_vs_FITTED_DATA_Plot
Concentration

0.00008

0.00007

0.00006

0.00005

0.00004

FIT(>FE(I
II))

0.00003

0.00002

0.00001

0
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
6.00E+01
1.20E+02
1.80E+02
2.40E+02
3.00E+02
3.60E+02
4.20E+02
4.80E+02
5.40E+02
6.00E+02
9.00E+02
1.20E+03
1.50E+03
1.80E+03
2.10E+03
2.40E+03
2.70E+03
3.00E+03
3.30E+03
3.60E+03
3.90E+03
4.20E+03
4.50E+03
4.80E+03
5.10E+03
5.40E+03
5.70E+03
6.00E+03
6.30E+03
6.60E+03
6.90E+03
7.20E+03
7.50E+03
7.80E+03
8.10E+03
8.40E+03
8.70E+03
9.00E+03
9.30E+03
9.60E+03
9.90E+03
1.02E+04
1.05E+04
1.08E+04
1.11E+04
1.14E+04
1.17E+04
1.20E+04
1.23E+04
1.26E+04
1.29E+04

FIT(>FE(III >FE(III)
6.96E-05 7.0E-005
6.94E-05
6.92E-05
6.91E-05
6.89E-05
6.88E-05
6.86E-05
6.85E-05
6.84E-05
6.83E-05
6.82E-05 6.9E-005
6.78E-05
6.75E-05 6.8E-005
6.73E-05
6.71E-05 6.7E-005
6.69E-05
6.68E-05
6.66E-05
6.65E-05
6.63E-05
6.62E-05 6.6E-005
6.61E-05
6.59E-05
6.58E-05
6.57E-05
6.56E-05
6.54E-05
6.53E-05
6.52E-05
6.51E-05
6.49E-05
6.48E-05
6.47E-05 6.5E-005
6.46E-05
6.44E-05
6.43E-05
6.42E-05
6.41E-05
6.40E-05
6.38E-05
6.37E-05
6.36E-05
6.35E-05
6.33E-05
6.32E-05
6.31E-05
6.30E-05
6.29E-05
6.27E-05
6.26E-05
6.25E-05
6.24E-05

1.32E+04
1.35E+04
1.38E+04
1.41E+04
1.44E+04
1.47E+04
1.50E+04
1.53E+04
1.56E+04
1.59E+04
1.62E+04
1.65E+04
1.68E+04
1.71E+04
1.74E+04
1.77E+04
1.80E+04
1.83E+04
1.86E+04
1.89E+04
1.92E+04
1.95E+04
1.98E+04
2.01E+04
2.04E+04
2.07E+04
2.10E+04
2.13E+04
2.16E+04
2.34E+04
2.52E+04
2.70E+04
2.88E+04
3.06E+04
3.24E+04
3.42E+04
3.60E+04
3.78E+04
3.96E+04
4.14E+04
4.32E+04
4.50E+04
4.68E+04
4.86E+04
5.04E+04
5.22E+04
5.40E+04
5.58E+04
5.76E+04
5.94E+04
6.12E+04
6.30E+04
6.48E+04

6.23E-05
6.21E-05
6.20E-05
6.19E-05
6.18E-05 6.4E-005
6.17E-05
6.16E-05
6.14E-05
6.13E-05
6.12E-05
6.11E-05
6.10E-05
6.09E-05
6.08E-05
6.06E-05
6.05E-05
6.04E-05
6.03E-05
6.02E-05
6.01E-05
6.00E-05
5.98E-05
5.97E-05
5.96E-05
5.95E-05
5.94E-05
5.93E-05
5.92E-05
5.91E-05 6.2E-005
5.84E-05
5.77E-05
5.71E-05
5.65E-05
5.58E-05
5.52E-05
5.46E-05
5.40E-05
5.34E-05
5.28E-05
5.23E-05
5.17E-05 5.9E-005
5.11E-05
5.06E-05
5.00E-05
4.95E-05
4.89E-05
4.84E-05
4.79E-05
4.74E-05
4.69E-05
4.64E-05
4.59E-05
4.54E-05

6.66E+04
6.84E+04
7.02E+04
7.20E+04
7.38E+04
7.56E+04
7.74E+04
7.92E+04
8.10E+04
8.28E+04
8.46E+04
8.64E+04
9.00E+04
9.36E+04
9.72E+04
1.01E+05
1.04E+05
1.08E+05
1.12E+05
1.15E+05
1.19E+05
1.22E+05
1.26E+05
1.30E+05
1.33E+05
1.37E+05
1.40E+05
1.44E+05
1.48E+05
1.51E+05
1.55E+05
1.58E+05
1.62E+05
1.66E+05
1.69E+05
1.73E+05

4.49E-05
4.44E-05
4.40E-05
4.35E-05
4.30E-05
4.26E-05
4.21E-05
4.17E-05
4.13E-05
4.08E-05
4.04E-05
4.00E-05 4.9E-005
3.91E-05
3.83E-05
3.76E-05
3.68E-05
3.60E-05
3.53E-05
3.46E-05
3.39E-05
3.32E-05
3.25E-05
3.19E-05
3.12E-05
3.06E-05
3.00E-05
2.94E-05
2.88E-05
2.83E-05
2.77E-05
2.71E-05
2.66E-05
2.61E-05
2.56E-05
2.51E-05
2.46E-05 4.3E-005

Kintecus_Plot
Concentration

1.20E-02

1.00E-02

>FE(III)

8.00E-03

ASC
>FE(III)A
SC
>FE(II)

6.00E-03

ASC*
ASC**
FE(II)
4.00E-03

O2
A
FE(III)

2.00E-03

0.00E+00
0.00E+00

5.00E+04

1.00E+05

Time(s)

1.50E+05

2.00E+05

Time(s)
0.00E+00
1.33E+00
2.34E+00
4.03E+00
6.94E+00
1.19E+01
2.02E+01
3.78E+01
6.73E+01
9.92E+01
1.75E+02
3.11E+02
5.88E+02
8.59E+02
1.69E+03
3.57E+03
6.40E+03
8.58E+03
1.04E+04
1.32E+04
1.54E+04
1.83E+04
2.06E+04
2.34E+04
2.62E+04
2.91E+04
3.19E+04
3.47E+04
3.76E+04
4.04E+04
4.32E+04
4.61E+04
4.89E+04
5.17E+04
5.46E+04
5.74E+04
6.02E+04
6.31E+04
6.59E+04
6.87E+04
7.16E+04
7.44E+04
7.72E+04
8.01E+04
8.29E+04
8.57E+04
8.86E+04
9.14E+04
9.42E+04
9.71E+04
9.99E+04
1.03E+05

>FE(III)
1.27E-04
1.27E-04
1.27E-04
1.27E-04
1.27E-04
1.26E-04
1.26E-04
1.25E-04
1.23E-04
1.21E-04
1.18E-04
1.12E-04
1.04E-04
9.94E-05
9.11E-05
8.17E-05
7.06E-05
6.32E-05
5.77E-05
4.99E-05
4.46E-05
3.86E-05
3.43E-05
2.97E-05
2.58E-05
2.23E-05
1.94E-05
1.68E-05
1.46E-05
1.26E-05
1.10E-05
9.52E-06
8.26E-06
7.16E-06
6.22E-06
5.39E-06
4.68E-06
4.06E-06
3.53E-06
3.06E-06
2.66E-06
2.31E-06
2.00E-06
1.74E-06
1.51E-06
1.31E-06
1.14E-06
9.86E-07
8.56E-07
7.43E-07
6.45E-07
5.60E-07

ASC
1.00E-02
1.00E-02
1.00E-02
1.00E-02
1.00E-02
1.00E-02
1.00E-02
1.00E-02
1.00E-02
1.00E-02
9.99E-03
9.99E-03
9.98E-03
9.98E-03
9.96E-03
9.92E-03
9.87E-03
9.83E-03
9.81E-03
9.77E-03
9.75E-03
9.72E-03
9.70E-03
9.68E-03
9.66E-03
9.64E-03
9.63E-03
9.62E-03
9.61E-03
9.60E-03
9.59E-03
9.58E-03
9.58E-03
9.57E-03
9.57E-03
9.56E-03
9.56E-03
9.56E-03
9.56E-03
9.55E-03
9.55E-03
9.55E-03
9.55E-03
9.55E-03
9.55E-03
9.55E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03

>FE(III)AS
0.00E+00
1.25E-18
1.25E-18
1.25E-18
1.25E-18
1.24E-18
1.24E-18
1.23E-18
1.21E-18
1.20E-18
1.16E-18
1.11E-18
1.03E-18
9.77E-19
8.94E-19
7.99E-19
6.87E-19
6.12E-19
5.58E-19
4.81E-19
4.28E-19
3.70E-19
3.28E-19
2.84E-19
2.45E-19
2.12E-19
1.84E-19
1.59E-19
1.38E-19
1.20E-19
1.04E-19
8.99E-20
7.79E-20
6.76E-20
5.86E-20
5.09E-20
4.41E-20
3.83E-20
3.32E-20
2.88E-20
2.50E-20
2.17E-20
1.88E-20
1.63E-20
1.42E-20
1.23E-20
1.07E-20
9.28E-21
8.05E-21
6.99E-21
6.07E-21
5.27E-21

>FE(II)
0.00E+00
8.18E-08
1.44E-07
2.47E-07
4.24E-07
7.25E-07
1.22E-06
2.24E-06
3.87E-06
5.52E-06
9.04E-06
1.41E-05
2.10E-05
2.47E-05
2.81E-05
2.65E-05
2.27E-05
2.02E-05
1.84E-05
1.58E-05
1.41E-05
1.21E-05
1.07E-05
9.28E-06
8.02E-06
6.93E-06
6.00E-06
5.19E-06
4.50E-06
3.89E-06
3.37E-06
2.92E-06
2.53E-06
2.20E-06
1.91E-06
1.65E-06
1.43E-06
1.24E-06
1.08E-06
9.36E-07
8.12E-07
7.05E-07
6.12E-07
5.31E-07
4.61E-07
4.00E-07
3.47E-07
3.01E-07
2.61E-07
2.27E-07
1.97E-07
1.71E-07

ASC*
0.00E+00
6.57E-09
6.57E-09
6.57E-09
6.56E-09
6.56E-09
6.54E-09
6.52E-09
6.47E-09
6.43E-09
6.33E-09
6.18E-09
5.96E-09
5.81E-09
5.56E-09
5.25E-09
4.87E-09
4.60E-09
4.39E-09
4.08E-09
3.85E-09
3.57E-09
3.37E-09
3.13E-09
2.91E-09
2.71E-09
2.52E-09
2.35E-09
2.18E-09
2.03E-09
1.89E-09
1.76E-09
1.64E-09
1.53E-09
1.42E-09
1.33E-09
1.23E-09
1.15E-09
1.07E-09
9.98E-10
9.30E-10
8.66E-10
8.07E-10
7.52E-10
7.00E-10
6.52E-10
6.08E-10
5.66E-10
5.27E-10
4.91E-10
4.58E-10
4.27E-10

ASC**
0.00E+00
3.77E-08
6.86E-08
1.21E-07
2.10E-07
3.62E-07
6.17E-07
1.15E-06
2.04E-06
2.98E-06
5.17E-06
8.97E-06
1.62E-05
2.29E-05
4.19E-05
8.09E-05
1.33E-04
1.67E-04
1.93E-04
2.29E-04
2.54E-04
2.82E-04
3.02E-04
3.23E-04
3.41E-04
3.57E-04
3.71E-04
3.83E-04
3.93E-04
4.02E-04
4.10E-04
4.17E-04
4.23E-04
4.28E-04
4.32E-04
4.36E-04
4.39E-04
4.42E-04
4.44E-04
4.47E-04
4.49E-04
4.50E-04
4.52E-04
4.53E-04
4.54E-04
4.55E-04
4.56E-04
4.56E-04
4.57E-04
4.57E-04
4.58E-04
4.58E-04

FE(II)
0.00E+00
1.94E-11
5.98E-11
1.77E-10
5.25E-10
1.54E-09
4.43E-09
1.53E-08
4.75E-08
1.01E-07
2.98E-07
8.66E-07
2.63E-06
4.84E-06
1.28E-05
3.13E-05
5.60E-05
7.26E-05
8.48E-05
1.02E-04
1.14E-04
1.27E-04
1.36E-04
1.46E-04
1.55E-04
1.63E-04
1.69E-04
1.75E-04
1.80E-04
1.84E-04
1.88E-04
1.91E-04
1.93E-04
1.96E-04
1.98E-04
2.00E-04
2.01E-04
2.02E-04
2.04E-04
2.05E-04
2.05E-04
2.06E-04
2.07E-04
2.07E-04
2.08E-04
2.08E-04
2.09E-04
2.09E-04
2.09E-04
2.09E-04
2.10E-04
2.10E-04

O2
A
2.43E-04 0.00E+00
2.43E-04 6.57E-11
2.43E-04 2.02E-10
2.43E-04 5.99E-10
2.43E-04 1.76E-09
2.43E-04 5.13E-09
2.43E-04 1.45E-08
2.43E-04 4.84E-08
3.00E-04
2.43E-04 1.42E-07
2.43E-04 2.85E-07
2.42E-042.50E-04
7.37E-07
2.41E-04 1.71E-06
2.40E-04 3.45E-06
2.38E-042.00E-04
4.56E-06
2.37E-04 5.73E-06
2.38E-04 5.50E-06
2.38E-041.50E-04
4.74E-06
2.39E-04 4.22E-06
2.39E-04 3.85E-06
2.40E-041.00E-04
3.32E-06
2.40E-04 2.95E-06
2.40E-04 2.55E-06
2.41E-045.00E-05
2.26E-06
2.41E-04 1.96E-06
2.41E-04 1.69E-06
0.00E+00
2.42E-04
1.47E-06
0.00E+00
2.42E-04 1.27E-06
2.42E-04 1.10E-06
2.42E-04 9.53E-07
2.42E-04 8.26E-07
2.42E-04 7.16E-07
2.42E-04 6.21E-07
2.42E-04 5.39E-07
2.43E-04 4.68E-07
2.43E-04 4.06E-07
2.43E-04 3.52E-07
2.43E-04 3.06E-07
2.43E-04 2.65E-07
2.43E-04 2.30E-07
2.43E-04 2.00E-07
2.43E-04 1.74E-07
2.43E-04 1.51E-07
2.43E-04 1.31E-07
2.43E-04 1.14E-07
2.43E-04 9.90E-08
2.43E-04 8.61E-08
2.43E-04 7.49E-08
2.43E-04 6.51E-08
2.43E-04 5.67E-08
2.43E-04 4.94E-08
2.43E-04 4.30E-08
2.43E-04 3.75E-08

4.00

1.06E+05
1.08E+05
1.11E+05
1.14E+05
1.17E+05
1.20E+05
1.23E+05
1.25E+05
1.28E+05
1.31E+05
1.38E+05
1.43E+05
1.50E+05
1.55E+05
1.62E+05
1.67E+05
1.71E+05
1.73E+05

4.86E-07
4.22E-07
3.66E-07
3.18E-07
2.76E-07
2.40E-07
2.08E-07
1.81E-07
1.57E-07
1.36E-07
9.74E-08
7.60E-08
5.30E-08
4.12E-08
2.89E-08
2.26E-08
1.85E-08
1.69E-08

9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03
9.54E-03

4.57E-21
3.97E-21
3.44E-21
2.99E-21
2.60E-21
2.25E-21
1.96E-21
1.70E-21
1.47E-21
1.28E-21
9.16E-22
7.14E-22
4.99E-22
3.87E-22
2.72E-22
2.12E-22
1.74E-22
1.59E-22

1.48E-07
1.29E-07
1.12E-07
9.70E-08
8.42E-08
7.31E-08
6.35E-08
5.51E-08
4.78E-08
4.15E-08
2.97E-08
2.32E-08
1.62E-08
1.26E-08
8.82E-09
6.89E-09
5.63E-09
5.16E-09

3.97E-10
3.70E-10
3.45E-10
3.21E-10
2.99E-10
2.79E-10
2.60E-10
2.42E-10
2.26E-10
2.10E-10
1.78E-10
1.57E-10
1.31E-10
1.16E-10
9.69E-11
8.57E-11
7.74E-11
7.41E-11

4.59E-04
4.59E-04
4.59E-04
4.59E-04
4.60E-04
4.60E-04
4.60E-04
4.60E-04
4.60E-04
4.60E-04
4.60E-04
4.60E-04
4.61E-04
4.61E-04
4.61E-04
4.61E-04
4.61E-04
4.61E-04

2.10E-04
2.10E-04
2.10E-04
2.10E-04
2.10E-04
2.10E-04
2.10E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04
2.11E-04

2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04
2.43E-04

3.27E-08
2.85E-08
2.49E-08
2.18E-08
1.90E-08
1.67E-08
1.46E-08
1.28E-08
1.13E-08
9.95E-09
7.45E-09
6.05E-09
4.56E-09
3.79E-09
3.00E-09
2.59E-09
2.32E-09
2.22E-09

FE(III)
0.00E+00
2.63E-19
1.43E-18
7.30E-18
3.72E-17
1.88E-16
9.17E-16
5.95E-15
3.00E-04
3.30E-14
1.04E-13
5.46E-13
2.50E-04
2.88E-12
1.71E-11
4.73E-11
2.00E-04
2.65E-10
1.51E-09
5.24E-09
1.50E-04
9.47E-09
1.37E-08
2.17E-08
1.00E-04
2.90E-08
3.93E-08
5.00E-05
4.86E-08
6.08E-08
7.38E-08
00E+00
8.75E-08
0.00E+00
4.00E+04
1.02E-07
1.17E-07
1.32E-07
1.48E-07
1.64E-07
1.80E-07
1.97E-07
2.14E-07
2.31E-07
2.48E-07
2.65E-07
2.83E-07
3.00E-07
3.18E-07
3.36E-07
3.54E-07
3.71E-07
3.89E-07
4.07E-07
4.25E-07
4.43E-07
4.62E-07
4.80E-07
4.98E-07
5.16E-07
5.34E-07

O2

8.00E+04

1.20E+05

1.60E+05

2.00E+05

5.52E-07
5.71E-07
5.89E-07
6.07E-07
6.25E-07
6.44E-07
6.62E-07
6.80E-07
6.98E-07
7.17E-07
7.60E-07
7.92E-07
8.38E-07
8.71E-07
9.17E-07
9.49E-07
9.75E-07
9.86E-07

Kintecus Control Spreadsheet Page

James Ianni:

NOTE** Most cells have comments which can be permanently shown on screen (like the one in this cell) by right
clicking the cell and selecting "Show Comment", to hide, right click cell and select "Hide Comment"

Once you click the


Kintecus will Run. T
the ESCAPE key (E
type a Control-C (h
C key) in the Kinte
Kintecus.

Kintecus Registration/Unlocking Key (enter in the cell below)

Kintecus PATH (where Kintecus.exe and your files are located at. ie. C:\KINTECUS\ )
C:\Kintecus\

Kintecus Switches
-ig:mass -ig:charge -FIT:1:3:FITDATAN,initial_conditions.TXT

I am using the German/Russian version of Excel =

-ig:mass -ig:charge -show


-ig:mass -ig:charge -FIT:1:3:FITDATAN,initial_conditions.TXT

James Ianni:
Once you click the RUN button below,
Kintecus will Run. To stop Kintecus, press
the ESCAPE key (Esc Key) FIRST! THEN
type a Control-C (hold Ctrl key, press the
C key) in the Kintecus Window to halt
Kintecus.

This multidata fit examples shows how to regress or fit several e


against a model. In this case, rate constants for a reaction set. T
in
Ascorbic acid-mediated reductive cleaning of iron-fouled m
submerged membrane bioreactors. Zhenghua Zhang, Mark
Waite,Journal of Membrane Science 03/2015; 477:194-202. D
10.1016/j.memsci.2014.11.040
Remember, for multi-dataset fitting the files of fitdatax.txt (whe
present. See the worksheets named "O_fitdata1.txt", "O_fitdata2
this case of n=3 (three experimental datasets to regress at once
NB: A worksheet with a prefixed "O_xxxxx" means output this w
delimited file named "xxxxx".

or fit several experimental datasets


reaction set. This model was utilized

ron-fouled membranes from


Zhang, Mark Bligh, T. David
477:194-202. DOI:

datax.txt (where x=1..n) must be


xt", "O_fitdata2.txt", "O_fitdata3.txt" for
egress at once)
ns output this worksheet as a tab

# Non-competitive Inhibition
# of an enzymatic reaction
# Example spreadsheet. You can see comments by moving pointer above the red triangles
#
4.85E-02 >FE(III) + ASC ==> >FE(III)ASC
1.94E-04 >FE(III)ASC ==> >FE(III) + ASC
4.92E+10 >FE(III)ASC ==> >FE(II) + ASC*
7.12E+08 ASC* + ASC* ==> ASC + ASC**
3.56E-04 >FE(II) ==> FE(II) + 0.4>FE(III)
4.98?
>FE(II) + O2 ==> >FE(III) + A
1.26E-04 FE(II) + O2 ==> FE(III) + A
5.74E-03 A ==> O2

# do not remove this END


END

Rates of Equations 11-15 are based on Kinetic study under anoxic condtion
1.00E+02 >Fe(III)Asc ==> >Fe(II) + Asc*
1.00E+03 Asc* + Asc* ==> Asc + Asc**

rate-reaction 12

rate-reaction 10
5.74E-01
5.74E-03
5.74E-05

12.7248047
12.7248047
12.7248047

1.00E+03
1.20E-05 Suter et al, Langmuir 1991, 7, 809-813
significantly affect the final data
K=10pH-11.5/2.5*10-4
Wehrli et al; 1990
k* depends on the depth of solut 5.74E-03

not affect the final data


not affect the final data

0.000356 from Langmuir fitting


not affect the final data
not affect the final data

from Langmuir fitting

t the final data


t the final data

1.26E-04

#
# Species
#
>FE(III)
ASC
>FE(III)
>FE(II)
ASC*
ASC**
FE(II)
O2
A
FE(III)
END
#
#
#
#
#
#

Species Description Spreadsheet


Residence
Time in CSTR(s)
0
0
0
0
0
0
0
0
0
0

Initial
Conc.
1.27E-04
1.00E-02
0
0.00E+00
0
0
0.00E+00
2.43E-04
0.00E+00
0.00E+00

Display Output
(Y/N) ?
No
No
No
No
No
No
No
No
No
No

External
Conc.

>FE(III)=0.0000695972; >FE(III)ASC=0; >FE(II)=0; Asc=0.001


>FE(III)=0.0000198574; >FE(III)ASC=0; >FE(II)=0; Asc=0.002
>FE(III)=0.000020801; >FE(III)ASC=0; >FE(II)=0; Asc=0.003
>FE(III)=0.000131551; >FE(III)ASC=0; >FE(II)=0; Asc=0.005
>FE(III)=0.000126946; >FE(III)ASC=0; >FE(II)=0; Asc=0.01
>FE(III)=0.000118951; >FE(III)ASC=0; >FE(II)=0; Asc=0.02

0
0
0
0
0
0
0
0
0
0

Species Special
Directives ? (/N)
No
No
No
No
No
No
No
No
No
No

Constant File?
(Filename/#/No) Comments
No
No
No
No
No
No
No
No
No
No

Parameter Description SpreadSheet

#
# See .pdf file for an explanation of each field
#
# Starting Integration Time

Maximum Integration Time

1.00E-06

Ea UNITS (Kcal, KJ,J,CAL,K)

1.00E+00 CAL

#
#Temperature (K) or Filename

Pressure (Constant ? (Yes/No) ) Volume Profile (Filename/No)

1000 NOPE
# Simulation Length:
#
DAYS

Hours

NO
Minutes

0
0
0
#
#hv(filename)
Sampling Interval (s)
Percent(%)
None1
100
0
# THESE FIELDS BELOW (X0) ARE CURRENTLY NOT USED, LEAVE THEM AT 0
# CSTR/PFR inlet Flow
Temperature
X0
X0
0
0
0
#
END

SpreadSheet
X0

Conc. Units(moles/L, moles/cc, molecules/cc)

MOLES/LITER
External Heat Source/Sink # OR Profile (Filename)

X0
OR Condutance:Extern. Temp OR Conductance:Ext.Temp. Pr

No

Seconds

PicoSeconds
1.73E+05

Accuracy

0
X0

1.00E-08

X0

X0
0

Time(s) Fe2
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
END

This is a "phoney" fitdata worksheet. It is prese


the Kintecus-Excel VBA code to run. Without thi
the code will error out thinking you made a mista
have a fitdata worksheet when you are fitting da
Remember, for multi-dataset fitting the files of
(where x=..n) must be present. See the workshe
"O_fitdata1.txt", "O_fitdata2.txt", "O_fitdata3.txt"
A worksheet with a prefixed "O_xxxxx" means
worksheet as a tab delimited file named "xxxxx"

t. It is present to allow
Without this worksheet,
ade a mistake by not
re fitting data.
the files of fitdatax.txt
he worksheets named
itdata3.txt"
xxx" means output this
ed "xxxxx".

Time(s) >FE(III)
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
0.00E+00 6.96E-05
6.00E+01 N
1.20E+02 N
1.80E+02 N
2.40E+02 N
300 N
3.60E+02 N
4.20E+02 N
4.80E+02 N
5.40E+02 N
600 6.89E-05
900 N
1200 6.76E-05
1500 N
1800 6.66E-05
2100 N
2400 N
2700 N
3000 N
3300 N
3600 6.61E-05
3900 N
4200 N
4500 N
4800 N
5100 N
5400 N
5700 N
6000 N
6300 N
6600 N
6900 N
7200 6.50E-05
7500 N
7800 N
8100 N
8400 N
8700 N
9000 N
9300 N
9600 N
9900 N

10200
10500
10800
11100
11400
11700
12000
12300
12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200

N
N
N
N
N
N
N
N
N
N
N
N
N
N
6.45E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
6.16E-05
N
N
N
N
N
N
N
N
N
N
N
5.94E-05

45000
46800
48600
50400
52200
54000
55800
57600
59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
4.90E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
4.27E-05

1mM

Time(s) >FE(III)
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
0.00E+00 1.99E-05
6.00E+01 N
1.20E+02 N
1.80E+02 N
2.40E+02 N
300 N
3.60E+02 N
4.20E+02 N
4.80E+02 N
5.40E+02 N
600 1.97E-05
900 N
1200 1.97E-05
1500 N
1800 1.96E-05
2100 N
2400 N
2700 N
3000 N
3300 N
3600 1.92E-05
3900 N
4200 N
4500 N
4800 N
5100 N
5400 N
5700 N
6000 N
6300 N
6600 N
6900 N
7200 1.86E-05
7500 N
7800 N
8100 N
8400 N
8700 N
9000 N
9300 N
9600 N
9900 N

10200
10500
10800
11100
11400
11700
12000
12300
12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200

N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.64E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.45E-05
N
N
N
N
N
N
N
N
N
N
N
1.18E-05

45000
46800
48600
50400
52200
54000
55800
57600
59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
8.30E-06
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
5.70E-06

2mM

Time(s) >FE(III)
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
0.00E+00 2.08E-05
6.00E+01 N
1.20E+02 N
1.80E+02 N
2.40E+02 N
300 N
3.60E+02 N
4.20E+02 N
4.80E+02 N
5.40E+02 N
600 2.04E-05
900 N
1200 2.03E-05
1500 N
1800 1.99E-05
2100 N
2400 N
2700 N
3000 N
3300 N
3600 1.95E-05
3900 N
4200 N
4500 N
4800 N
5100 N
5400 N
5700 N
6000 N
6300 N
6600 N
6900 N
7200 1.82E-05
7500 N
7800 N
8100 N
8400 N
8700 N
9000 N
9300 N
9600 N
9900 N

10200
10500
10800
11100
11400
11700
12000
12300
12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200

N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.64E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.42E-05
N
N
N
N
N
N
N
N
N
N
N
1.09E-05

45000
46800
48600
50400
52200
54000
55800
57600
59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
7.19E-06
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
3.00E-06

3mM

Time(s) >FE(III)
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
0.00E+00 1.32E-04
6.00E+01 N
1.20E+02 N
1.80E+02 N
2.40E+02 N
300 N
3.60E+02 N
4.20E+02 N
4.80E+02 N
5.40E+02 N
600 1.30E-04
900 N
1200 1.30E-04
1500 N
1800 1.30E-04
2100 N
2400 N
2700 N
3000 N
3300 N
3600 1.24E-04
3900 N
4200 N
4500 N
4800 N
5100 N
5400 N
5700 N
6000 N
6300 N
6600 N
6900 N
7200 1.11E-04
7500 N
7800 N
8100 N
8400 N
8700 N
9000 N
9300 N
9600 N
9900 N

10200
10500
10800
11100
11400
11700
12000
12300
12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200

N
N
N
N
N
N
N
N
N
N
N
N
N
N
7.96E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
4.96E-05
N
N
N
N
N
N
N
N
N
N
N
1.79E-05

45000
46800
48600
50400
52200
54000
55800
57600
59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
5.24E-06
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
2.22E-06

5mM

Time(s) >FE(III)
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
0.00E+00 1.27E-04
6.00E+01 N
1.20E+02 N
1.80E+02 N
2.40E+02 N
300 N
3.60E+02 N
4.20E+02 N
4.80E+02 N
5.40E+02 N
600 1.25E-04
900 N
1200 1.23E-04
1500 N
1800 1.21E-04
2100 N
2400 N
2700 N
3000 N
3300 N
3600 1.18E-04
3900 N
4200 N
4500 N
4800 N
5100 N
5400 N
5700 N
6000 N
6300 N
6600 N
6900 N
7200 1.08E-04
7500 N
7800 N
8100 N
8400 N
8700 N
9000 N
9300 N
9600 N
9900 N

10200
10500
10800
11100
11400
11700
12000
12300
12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200

N
N
N
N
N
N
N
N
N
N
N
N
N
N
7.67E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
6.34E-05
N
N
N
N
N
N
N
N
N
N
N
9.68E-06

45000
46800
48600
50400
52200
54000
55800
57600
59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
2.58E-06
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.08E-06

10mM

Time(s) >FE(III)
#
# fitdata worksheet contains your experimental or "fabricated" data
# for which Kintecus will fit your selected parameters to
# An 'N' or 'NaN' or 'None' in a cell represents NO data for that species at that time
# IMPORTANT NOTE!, the excel macros "latch" on column headings above
# so you should ONLY have the Time(s) and the name of each species in row 1
#
0.00E+00 1.19E-04
0.00E+00 4.31E-05
6.00E+01 N
6.00E+01 N
1.20E+02 N
1.20E+02 N
1.80E+02 N
1.80E+02 N
2.40E+02 N
2.40E+02 N
300 N
300 N
3.60E+02 N
3.60E+02 N
4.20E+02 N
4.20E+02 N
4.80E+02 N
4.80E+02 N
5.40E+02 N
5.40E+02 N
600 1.16E-04
600 4.06E-05
900 N
1200 1.16E-04
1500 N
1800 1.14E-04
2100 N
2400 N
2700 N
3000 N
3300 N
3600 1.03E-04
3900 N
4200 N
4500 N
4800 N
5100 N
5400 N
5700 N
6000 N
6300 N
6600 N
6900 N
7200 9.02E-05
7500 N
7800 N
8100 N
10500 N
8400 N
10800 N
8700 N
11100 N
9000 N
11400 N
9300 N
11700 N
9600 N
12000 N
9900 N
12300 N

10200
10500
10800
11100
11400
11700
12000
12300
12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200

N
N
N
N
N
N
N
N
N
N
N
N
N
N
3.29E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.27E-05
N
N
N
N
N
N
N
N
N
N
N
3.78E-06

12600
12900
13200
13500
13800
14100
14400
14700
15000
15300
15600
15900
16200
16500
16800
17100
17400
17700
18000
18300
18600
18900
19200
19500
19800
20100
20400
20700
21000
21300
21600
23400
25200
27000
28800
30600
32400
34200
36000
37800
39600
41400
43200
45000
46800
48600
50400
52200
54000
55800
57600

N
N
N
N
N
N
1.64E-05
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.42E-05
N
N
N
N
N
N
N
N
N
N
N
1.09E-05
N
N
N
N
N
N
N
N

45000
46800
48600
50400
52200
54000
55800
57600
59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
1.49E-06
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
9.11E-07

20mM

59400
61200
63000
64800
66600
68400
70200
72000
73800
75600
77400
79200
81000
82800
84600
86400
90000
93600
97200
100800
104400
108000
111600
115200
118800
122400
126000
129600
133200
136800
140400
144000
147600
151200
154800
158400
162000
165600
169200
172800
END

N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
7.19E-06
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
3.00E-06

3mM

#
# Note the multiple conditions for each fitdatan.txt dataset
#
>FE(III)=0.0000695972; >FE(III)ASC=0; >FE(II)=0; ASC=0.001
>FE(III)=0.0000198574; >FE(III)ASC=0; >FE(II)=0; ASC=0.002
>FE(III)=0.000020801; >FE(III)ASC=0; >FE(II)=0; ASC=0.003
>FE(III)=0.000131551; >FE(III)ASC=0; >FE(II)=0; ASC=0.005
>FE(III)=0.000126946; >FE(III)ASC=0; >FE(II)=0; ASC=0.01
>FE(III)=0.000118951; >FE(III)ASC=0; >FE(II)=0; ASC=0.02

Total

1mM
Surface
0.20383571 1.22E-04

0.0331

Note the initial conditions set in column A. In this c


concentrations for species "E" and "S" are set to 4eM respectively for the "fitdata1.txt" experimental dat
experimental dataset "fitdata2.txt" will have the initia
of species "E" and "S" set to 8e-9 M and 0.12 M res
experimental datasets are contained in the workshe
"O_fitdatan.txt", n=1 to 2.
You can set multiple conditions for each dataset (s
concentration and/or temperature). Simply separate
by a semicolon, ";". If dataset fitdata2.txt had a differ
concentration on the species "Initiator" than what is
SPECIES worksheet, then you could overide that in
concentration. You could set it to say, 4e-2 Molar, th
read as
"temp=300 ; Initiator=4e-2"
2mM
1.99E-05

3mM
0.03467

2.08E-05

5mM
0.21925

1.32E-04

0.21158

umn A. In this case the initial


S" are set to 4e-9 M and 6.2e-2
xperimental dataset. The
ll have the initial concentrations
and 0.12 M respectively. The
in the worksheets named,

each dataset (such as initial


Simply separate each condition
2.txt had a different initial
or" than what is set in the
overide that initial
, 4e-2 Molar, then Row 1 would

10mM
1.27E-04

20mM
0.19825

1.19E-04