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) Prefixing the name of a worksheet with an "O_" will cause the entire worksheet to be
written out as a tab-delimited text file. This allows you to save your perturbation files,
databases, periodic tables, chemname files to be store in the Excel workbook.
See the wolfrum or the GRI-MECH Excel workbook for an an example!
12) OPTIONAL: You can calculate uncertainty bands just by adding the -conf switch on the
command line. If you are in Excel, you will automatically see these plotted!
13) 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

10

FIT(Initiator)
FIT(MMA)
Initiator
MMA

1
0.00E+00

2.00E+05

4.00E+05

6.00E+05

8.00E+05

Time(s)

1.00E+06

1.20E+06

1.40E+06

Time(s)
0.00E+00
2.04E+00
1.21E+01
1.12E+02
7.57E+02
1.28E+03
1.84E+03
2.43E+03
3.02E+03
3.68E+03
4.29E+03
5.11E+03
5.77E+03
6.51E+03
7.24E+03
8.63E+03
9.40E+03
1.00E+04
1.14E+04
1.23E+04
1.36E+04
1.46E+04
1.61E+04
1.72E+04
1.90E+04
2.03E+04
2.25E+04
2.42E+04
2.79E+04
3.03E+04
3.24E+04
3.52E+04
3.74E+04
3.96E+04
4.22E+04
4.51E+04
4.81E+04
5.12E+04
5.42E+04
5.75E+04
6.04E+04
6.43E+04
6.72E+04
7.13E+04
7.42E+04
7.81E+04
8.10E+04
8.49E+04
8.78E+04
9.17E+04

FIT(Initiato FIT(MMA)
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 4.99E+00
3.30E-02 4.86E+00
3.11E-02 4.16E+00
2.97E-02 3.68E+00
2.82E-02 3.23E+00
2.67E-02 2.83E+00
2.53E-02 2.48E+00
2.38E-02 2.16E+00
2.25E-02 1.90E+00
2.09E-02 1.61E+00
1.97E-02 1.42E+00
1.84E-02 1.23E+00
1.72E-02 1.08E+00
1.52E-02 8.48E-01
1.41E-02 7.46E-01
1.34E-02 6.74E-01
1.18E-02 5.44E-01
1.09E-02 4.79E-01
9.67E-03 3.99E-01
8.83E-03 3.49E-01
7.68E-03 2.88E-01
6.93E-03 2.51E-01
5.91E-03 2.06E-01
5.23E-03 1.79E-01
4.29E-03 1.45E-01
3.68E-03 1.24E-01
2.61E-03 9.17E-02
2.10E-03 7.77E-02
1.74E-03 6.81E-02
1.35E-03 5.80E-02
1.11E-03 5.18E-02
8.97E-04 4.66E-02
7.07E-04 4.19E-02
5.44E-04 3.77E-02
4.17E-04 3.43E-02
3.13E-04 3.15E-02
2.39E-04 2.93E-02
1.76E-04 2.74E-02
1.35E-04 2.60E-02
9.46E-05 2.45E-02
7.26E-05 2.36E-02
5.02E-05 2.26E-02
3.85E-05 2.20E-02
2.68E-05 2.13E-02
2.07E-05 2.09E-02
1.44E-05 2.04E-02
1.12E-05 2.01E-02
7.82E-06 1.98E-02

Initiator
0.03333
0.033324
0.033293
0.032991
0.031109
0.029669
0.028175
0.026707
0.025303
0.023835
0.022546
0.020911
0.019694
0.018404
0.01722
0.015177
0.014147
0.013363
0.011778
0.010875
0.009674
0.008835
0.007684
0.006933
0.005911
0.005236
0.004295
0.003682
0.002612
0.002106
0.001743
0.001352
0.001106
0.000897
0.000708
0.000544
0.000417
0.000313
0.000239
0.000176
0.000135
9.5E-005
7.3E-005
5.0E-005
3.9E-005
2.7E-005
2.1E-005
1.4E-005
1.1E-005
7.8E-006

MMA
5
4.99753
4.98517
4.86359
4.16004
3.67919
3.22855
2.8293
2.48507
2.16104
1.90444
1.61337
1.41976
1.23415
1.08032
0.848419
0.746185
0.674511
0.544418
0.478554
0.39943
0.349514
0.287749
0.251265
0.20623
0.179142
0.144724
0.124229
0.091748
0.07771
0.068073
0.058027
0.051835
0.046626
0.041869
0.037684
0.03434
0.031494
0.029324
0.027375
0.025991
0.024497
0.023593
0.02257
0.021969
0.021287
0.02088
0.02041
0.02013
0.019802

9.44E+04
9.67E+04
1.00E+05
1.03E+05
1.05E+05
1.09E+05
1.11E+05
1.13E+05
1.17E+05
1.19E+05
1.21E+05
1.25E+05
1.28E+05
1.30E+05
1.31E+05
1.32E+05
1.33E+05
1.33E+05
1.35E+05
1.37E+05
1.38E+05
1.42E+05
1.44E+05
1.45E+05
1.49E+05
1.51E+05
1.57E+05
1.59E+05
1.65E+05
1.68E+05
1.71E+05
1.73E+05
1.74E+05
1.75E+05
1.76E+05
1.78E+05
1.79E+05
1.83E+05
1.85E+05
1.90E+05
1.92E+05
1.98E+05
2.01E+05
2.10E+05
2.15E+05
2.19E+05
2.21E+05
2.28E+05
2.33E+05
2.46E+05
2.58E+05

6.08E-06
4.96E-06
3.51E-06
2.77E-06
2.28E-06
1.65E-06
1.32E-06
1.10E-06
8.11E-07
6.59E-07
5.62E-07
3.66E-07
2.90E-07
2.47E-07
2.19E-07
1.98E-07
1.86E-07
1.79E-07
1.46E-07
1.27E-07
1.15E-07
8.02E-08
6.61E-08
5.83E-08
4.17E-08
3.49E-08
2.08E-08
1.66E-08
1.01E-08
7.26E-09
5.52E-09
4.73E-09
4.22E-09
3.87E-09
3.69E-09
3.04E-09
2.64E-09
1.88E-09
1.55E-09
9.99E-10
7.97E-10
4.92E-10
3.51E-10
1.55E-10
1.01E-10
7.32E-11
5.83E-11
3.13E-11
2.01E-11
5.85E-12
2.01E-12

1.96E-02
1.95E-02
1.93E-02
1.91E-02
1.91E-02
1.89E-02
1.89E-02
1.88E-02
1.87E-02
1.87E-02
1.86E-02
1.86E-02
1.85E-02
1.85E-02
1.85E-02
1.85E-02
1.85E-02
1.85E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02

6.1E-006
5.0E-006
3.5E-006
2.8E-006
2.3E-006
1.6E-006
1.3E-006
1.1E-006
8.1E-007
6.6E-007
5.6E-007
3.7E-007
2.9E-007
2.5E-007
2.2E-007
2.0E-007
1.9E-007
1.8E-007
1.5E-007
1.3E-007
1.1E-007
8.0E-008
6.6E-008
5.8E-008
4.2E-008
3.5E-008
2.1E-008
1.7E-008
1.0E-008
7.3E-009
5.5E-009
4.7E-009
4.2E-009
3.9E-009
3.7E-009
3.0E-009
2.6E-009
1.9E-009
1.6E-009
1.0E-009
8.0E-010
4.9E-010
3.5E-010
1.6E-010
1.0E-010
7.35E-11
5.85E-11
3.15E-11
2.02E-11
5.88E-12
2.02E-12

0.019606
0.019465
0.01926
0.01914
0.019052
0.018923
0.018846
0.018792
0.018708
0.018659
0.018624
0.018545
0.018508
0.018485
0.018469
0.018457
0.018449
0.018444
0.018422
0.018408
0.018398
0.018368
0.018354
0.018345
0.018325
0.018316
0.018293
0.018284
0.018269
0.018261
0.018255
0.018252
0.01825
0.018248
0.018247
0.018244
0.018242
0.018238
0.018236
0.018232
0.01823
0.018226
0.018225
0.018221
0.01822
0.018219
0.018218
0.018217
0.018217
0.018216
0.018215

2.84E+05
3.31E+05
4.18E+05
4.79E+05
5.29E+05
6.24E+05
6.87E+05
7.40E+05
8.93E+05
1.33E+06

1.92E-13
2.67E-15
9.08E-19
3.55E-21
3.61E-23
6.58E-27
2.04E-29
1.69E-31
-1.77E-35
-1.28E-38

1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02

1.93E-13
2.69E-15
9.14E-19
3.58E-21
3.64E-23
6.65E-27
2.06E-29
1.71E-31
-1.79E-35
-1.30E-38

0.018214
0.018214
0.018214
0.018214
0.018213
0.018213
0.018213
0.018213
0.018213
0.018213

Experimental_vs_FITTED_DATA_Plot

Concentration

10

FIT(Initiator)
FIT(MMA)
Initiator
MMA

1
0.00E+00

2.00E+05

4.00E+05

6.00E+05

8.00E+05

Time(s)

1.00E+06

1.20E+06

1.40E+06

Time(s)
0.00E+00
2.29E+00
3.33E+00
1.37E+01
1.18E+02
9.66E+02
9.44E+03
1.37E+04
1.70E+04
2.07E+04
2.51E+04
2.91E+04
3.40E+04
3.80E+04
4.29E+04
4.70E+04
5.25E+04
5.69E+04
6.61E+04
7.07E+04
7.42E+04
7.83E+04
8.30E+04
8.73E+04
9.27E+04
9.70E+04
1.02E+05
1.07E+05
1.13E+05
1.17E+05
1.22E+05
1.26E+05
1.32E+05
1.36E+05
1.42E+05
1.47E+05
1.52E+05
1.58E+05
1.63E+05
1.68E+05
1.73E+05
1.78E+05
1.84E+05
1.89E+05
1.93E+05
1.99E+05
2.04E+05
2.08E+05
2.13E+05
2.17E+05

FIT(Initiato FIT(MMA)
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 4.98E+00
3.32E-02 4.86E+00
3.24E-02 3.79E+00
3.20E-02 3.35E+00
3.17E-02 3.04E+00
3.13E-02 2.73E+00
3.09E-02 2.41E+00
3.05E-02 2.15E+00
3.01E-02 1.87E+00
2.97E-02 1.67E+00
2.93E-02 1.45E+00
2.89E-02 1.30E+00
2.84E-02 1.12E+00
2.81E-02 9.88E-01
2.73E-02 7.70E-01
2.69E-02 6.81E-01
2.66E-02 6.19E-01
2.63E-02 5.55E-01
2.59E-02 4.90E-01
2.56E-02 4.37E-01
2.52E-02 3.80E-01
2.49E-02 3.39E-01
2.45E-02 2.95E-01
2.41E-02 2.64E-01
2.37E-02 2.27E-01
2.34E-02 2.03E-01
2.31E-02 1.80E-01
2.28E-02 1.60E-01
2.24E-02 1.40E-01
2.21E-02 1.25E-01
2.17E-02 1.06E-01
2.14E-02 9.40E-02
2.11E-02 8.42E-02
2.07E-02 7.22E-02
2.04E-02 6.38E-02
2.01E-02 5.65E-02
1.98E-02 4.95E-02
1.95E-02 4.40E-02
1.91E-02 3.76E-02
1.89E-02 3.32E-02
1.86E-02 2.97E-02
1.83E-02 2.55E-02
1.80E-02 2.25E-02
1.78E-02 1.99E-02
1.75E-02 1.74E-02
1.73E-02 1.55E-02

Initiator
0.03333
0.03333
0.03333
0.033329
0.033318
0.033233
0.032393
0.031982
0.031665
0.031306
0.030901
0.030529
0.030074
0.029712
0.029278
0.02892
0.028447
0.028068
0.027302
0.026926
0.026639
0.026313
0.025944
0.025606
0.025194
0.024866
0.024472
0.02415
0.023728
0.023416
0.023081
0.022767
0.022398
0.022094
0.021678
0.02136
0.021079
0.020691
0.020387
0.020088
0.019773
0.019498
0.019138
0.018859
0.018616
0.018285
0.018027
0.01778
0.017518
0.017295

MMA
5
4.99969
4.99954
4.99799
4.98257
4.85889
3.78547
3.34608
3.04099
2.72682
2.40953
2.14873
1.86649
1.66709
1.45423
1.29867
1.11676
0.988378
0.770486
0.680643
0.618854
0.555088
0.490408
0.437243
0.379728
0.33906
0.295558
0.263867
0.227148
0.203013
0.179788
0.160211
0.139726
0.124648
0.106373
0.094071
0.084271
0.072226
0.063866
0.056493
0.0495
0.044031
0.037638
0.033228
0.029745
0.025467
0.022481
0.01989
0.017391
0.015459

2.23E+05
2.27E+05
2.31E+05
2.36E+05
2.40E+05
2.43E+05
2.47E+05
2.50E+05
2.54E+05
2.57E+05
2.60E+05
2.63E+05
2.65E+05
2.68E+05
2.71E+05
2.73E+05
2.74E+05
2.76E+05
2.78E+05
2.79E+05
2.80E+05
2.82E+05
2.83E+05
2.83E+05
2.83E+05
2.83E+05
2.84E+05
2.84E+05
2.85E+05
2.85E+05
2.85E+05
2.86E+05
2.86E+05
2.86E+05
2.86E+05
2.87E+05
2.87E+05
2.88E+05
2.88E+05
2.88E+05
2.88E+05
2.89E+05
2.89E+05
2.89E+05
2.89E+05
2.89E+05
2.90E+05
2.90E+05
2.90E+05
2.90E+05
2.90E+05

1.70E-02
1.68E-02
1.66E-02
1.64E-02
1.62E-02
1.60E-02
1.58E-02
1.57E-02
1.55E-02
1.53E-02
1.52E-02
1.51E-02
1.50E-02
1.49E-02
1.47E-02
1.46E-02
1.46E-02
1.45E-02
1.44E-02
1.44E-02
1.43E-02
1.42E-02
1.42E-02
1.42E-02
1.42E-02
1.42E-02
1.41E-02
1.41E-02
1.41E-02
1.41E-02
1.41E-02
1.41E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02

1.32E-02
1.16E-02
1.04E-02
8.93E-03
7.86E-03
6.96E-03
6.08E-03
5.40E-03
4.68E-03
4.16E-03
3.57E-03
3.14E-03
2.79E-03
2.47E-03
2.05E-03
1.79E-03
1.60E-03
1.36E-03
1.20E-03
1.09E-03
1.01E-03
8.10E-04
7.09E-04
6.61E-04
6.32E-04
6.14E-04
5.60E-04
5.31E-04
5.15E-04
4.63E-04
4.39E-04
4.21E-04
3.68E-04
3.47E-04
3.31E-04
2.85E-04
2.48E-04
2.29E-04
2.16E-04
1.86E-04
1.68E-04
1.31E-04
1.11E-04
9.66E-05
8.42E-05
7.42E-05
4.84E-05
3.29E-05
1.70E-05
7.71E-06
4.57E-06

0.017009
0.016787
0.016601
0.016358
0.016165
0.015991
0.015807
0.015654
0.015481
0.015348
0.015189
0.015064
0.014958
0.014855
0.014714
0.014625
0.014557
0.014464
0.014403
0.014358
0.014329
0.014244
0.014201
0.01418
0.014168
0.01416
0.014136
0.014123
0.014116
0.014092
0.014081
0.014073
0.014049
0.01404
0.014032
0.01401
0.013993
0.013984
0.013978
0.013963
0.013954
0.013936
0.013927
0.013919
0.013913
0.013908
0.013895
0.013887
0.013877
0.01387
0.013867

0.013203
0.011626
0.010399
0.008933
0.007864
0.006969
0.006087
0.005405
0.004685
0.004162
0.003576
0.003145
0.002796
0.00247
0.002048
0.001793
0.001607
0.001359
0.001201
0.001088
0.001016
0.000812
0.000711
0.000663
0.000634
0.000617
0.000562
0.000533
0.000517
0.000465
0.000441
0.000423
0.00037
0.00035
0.000333
0.000287
0.00025
0.000231
0.000218
0.000188
0.00017
0.000133
0.000113
9.9E-005
8.6E-005
7.6E-005
5.0E-005
3.5E-005
1.8E-005
8.7E-006
5.3E-006

2.90E+05
2.90E+05
2.90E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.92E+05
2.92E+05
2.92E+05
2.92E+05
2.92E+05
2.93E+05
2.94E+05
2.99E+05
3.10E+05
3.35E+05
3.95E+05
5.36E+05
8.66E+05
1.33E+06

1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.37E-02
1.35E-02
1.31E-02
1.21E-02
1.01E-02
6.61E-03
2.44E-03
5.95E-04

3.36E-06
2.81E-06
2.47E-06
1.56E-06
1.08E-06
7.90E-07
6.66E-07
3.67E-07
2.42E-07
1.86E-07
1.05E-07
6.91E-08
2.03E-08
1.23E-08
8.00E-09
2.53E-09
2.84E-10
4.26E-11
3.36E-13
3.87E-18
1.44E-22
5.31E-26
1.01E-28
1.99E-30
2.26E-33
-4.86E-40
-3.49E-41
8.96E-41
2.91E-39
1.81E-37
7.98E-37
1.06E-36
9.64E-37
-2.21E-37

0.013865
0.013865
0.013864
0.013862
0.013861
0.01386
0.013859
0.013857
0.013856
0.013856
0.013854
0.013853
0.013851
0.01385
0.013849
0.013847
0.013844
0.013841
0.013835
0.013824
0.013815
0.01381
0.013806
0.013803
0.013796
0.013772
0.013703
0.013511
0.013077
0.012111
0.010111
0.006615
0.00244
0.000596

4.0E-006
3.3E-006
3.0E-006
1.9E-006
1.3E-006
9.9E-007
8.4E-007
4.7E-007
3.2E-007
2.5E-007
1.4E-007
9.2E-008
2.8E-008
1.7E-008
1.1E-008
3.6E-009
4.0E-010
6.01E-11
4.68E-13
4.93E-18
1.58E-22
5.10E-26
9.02E-29
1.66E-30
2.16E-33
-9.00E-37
-7.80E-38
1.66E-37
5.95E-36
3.78E-34
1.82E-33
2.40E-33
2.21E-33
-5.06E-34

Experimental_vs_FITTED_DATA_Plot
6

Concentration

FIT(Initiator)
FIT(MMA)
Initiator
MMA

0
0.00E+00

2.00E+05

4.00E+05

6.00E+05

8.00E+05

Time(s)

1.00E+06

1.20E+06

1.40E+06

Time(s)
0.00E+00
1.37E+00
4.43E+00
1.18E+01
1.56E+01
3.04E+01
1.42E+02
1.25E+03
1.06E+04
3.24E+04
5.43E+04
7.61E+04
9.80E+04
1.20E+05
1.42E+05
1.64E+05
1.85E+05
2.07E+05
2.29E+05
2.51E+05
2.73E+05
2.95E+05
3.16E+05
3.38E+05
3.60E+05
3.82E+05
4.04E+05
4.26E+05
4.48E+05
4.69E+05
4.91E+05
5.13E+05
5.35E+05
5.57E+05
5.79E+05
6.00E+05
6.22E+05
6.44E+05
6.66E+05
6.88E+05
7.10E+05
7.32E+05
7.53E+05
7.75E+05
7.97E+05
8.19E+05
8.41E+05
8.63E+05
8.85E+05
9.06E+05

FIT(Initiato FIT(MMA)
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 5.00E+00
3.33E-02 4.98E+00
3.33E-02 4.87E+00
3.33E-02 4.61E+00
3.32E-02 4.36E+00
3.32E-02 4.13E+00
3.31E-02 3.91E+00
3.31E-02 3.70E+00
3.31E-02 3.51E+00
3.30E-02 3.32E+00
3.30E-02 3.14E+00
3.29E-02 2.98E+00
3.29E-02 2.82E+00
3.29E-02 2.67E+00
3.28E-02 2.53E+00
3.28E-02 2.39E+00
3.27E-02 2.27E+00
3.27E-02 2.15E+00
3.27E-02 2.03E+00
3.26E-02 1.93E+00
3.26E-02 1.82E+00
3.25E-02 1.73E+00
3.25E-02 1.64E+00
3.25E-02 1.55E+00
3.24E-02 1.47E+00
3.24E-02 1.39E+00
3.23E-02 1.32E+00
3.23E-02 1.25E+00
3.23E-02 1.18E+00
3.22E-02 1.12E+00
3.22E-02 1.06E+00
3.21E-02 1.01E+00
3.21E-02 9.54E-01
3.21E-02 9.04E-01
3.20E-02 8.57E-01
3.20E-02 8.12E-01
3.19E-02 7.69E-01
3.19E-02 7.29E-01
3.19E-02 6.91E-01
3.18E-02 6.55E-01
3.18E-02 6.21E-01
3.17E-02 5.88E-01
3.17E-02 5.57E-01
3.17E-02 5.28E-01

Initiator
0.03333
0.03333
0.03333
0.03333
0.03333
0.03333
0.03333
0.033328
0.03331
0.033269
0.033228
0.033187
0.033145
0.033104
0.033063
0.033023
0.032982
0.032941
0.0329
0.032859
0.032819
0.032778
0.032738
0.032697
0.032657
0.032616
0.032576
0.032536
0.032495
0.032455
0.032415
0.032375
0.032335
0.032295
0.032255
0.032215
0.032175
0.032135
0.032095
0.032056
0.032016
0.031976
0.031937
0.031897
0.031858
0.031818
0.031779
0.03174
0.0317
0.031661

MMA
5
4.99999
4.99996
4.99987
4.99982
4.99964
4.99824
4.9843
4.86877
4.6092
4.36361
4.13124
3.91137
3.70333
3.50647
3.32018
3.14388
2.97705
2.81916
2.66973
2.5283
2.39444
2.26774
2.14781
2.03429
1.92683
1.8251
1.7288
1.63763
1.55131
1.46959
1.39222
1.31896
1.2496
1.18391
1.12172
1.06282
1.00705
0.954224
0.9042
0.856823
0.811952
0.769452
0.729197
0.691066
0.654948
0.620734
0.588323
0.557618
0.52853

9.28E+05
9.50E+05
9.72E+05
9.94E+05
1.02E+06
1.04E+06
1.06E+06
1.08E+06
1.10E+06
1.12E+06
1.15E+06
1.17E+06
1.24E+06
1.29E+06
1.33E+06

3.16E-02
3.16E-02
3.15E-02
3.15E-02
3.15E-02
3.14E-02
3.14E-02
3.13E-02
3.13E-02
3.13E-02
3.12E-02
3.12E-02
3.11E-02
3.10E-02
3.09E-02

5.01E-01
4.75E-01
4.50E-01
4.27E-01
4.04E-01
3.83E-01
3.63E-01
3.45E-01
3.27E-01
3.10E-01
2.94E-01
2.78E-01
2.36E-01
2.09E-01
1.87E-01

0.031622
0.031583
0.031544
0.031505
0.031466
0.031427
0.031388
0.031349
0.03131
0.031272
0.031233
0.031194
0.031075
0.030989
0.030905

0.500972
0.474862
0.450125
0.426686
0.404477
0.383433
0.363492
0.344595
0.326688
0.309718
0.293635
0.278392
0.23616
0.209555
0.186603

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
-show -ig:mass -FIT:2:3:fitdatan,polymer_conditions.txt

I am using the German/Russian version of Excel =

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 t

experimental datasets against a model.
constants for a reaction set. This examp
initial conditions (like temperature, initial
the "O_polymer_conditions.txt" workshe
conditions for each dataset.
Remember, for multi-dataset fitting the
(where x=1..n) must be present. See the
"O_fitdata1.txt", "O_fitdata2.txt", "O_fitda
n=3 (three experimental datasets to regr
NB: A worksheet with a prefixed "O_xx
worksheet as a tab delimited file named

hows how to regress or fit several

t a model. In this case, rate
This example utilizes different
ature, initial concentrations). See
t" worksheet on setting initial

et fitting the files of fitdatax.txt

ent. See the worksheets named
xt", "O_fitdata3.txt" for this case of
sets to regress at once)
fixed "O_xxxxx" means output this
file named "xxxxx".

Model
#
# Reactions can be entered in as
#
#A
T^m
#1580000000000000
1.58E+15
#163000
1.63E+05
1.63E+05
7.30E+06
2.19E+07
154.4
1.63E+05
3146
3146
END

Description SpreadSheet
Ea
0
0 5?
0
0 1?
0
0
0
0
0
0
0

30.8
3.73
3.73
0
0
0
3.73
0
0

ption SpreadSheet
Reaction
Initiator ==> 2 R.
Initiator ==> 2 R.
R. + MMA ==> PMMA. + NewChain
R. + MMA ==> PMMA. + NewChain
PMMA. + MMA ==> PMMA.
2 PMMA. ==> PMMA2-P
2 PMMA. ==> 2 PMMA
CTAgent + PMMA. ==> PMMA + CTAgent.
CTAgent. + MMA ==> PMMA. + XFRChain
PMMA. + Inhibator ==> PMMA + Inhibator.
R. + Inhibator ==> R + Inhibator.

Comments

#
# Species
#
Initiator
R.
MMA
PMMA.
NewChain
PMMA2-P
PMMA
CTAgent
CTAgent.
XFRChain
Inhibator
Inhibator.
R
END
#
#
#
#
#
#
#

Species Description Spreadsheet

Residence In thisInitial
Display Output
example
Initiator=azo-isobutyronitrile
(AIBN)
Time
in CSTR(s) Conc.
(Y/N) ?
0
3.33E-02 YES
0
0.00E+00 YES
0
5 YES
0
0.00E+00 YES
MMA = methyl
0
0 YES
methacrylate
0
0 YES
0
0 YES
chain transfer
0
0 YES
agent
0
0.00E+00 YES
0
0 YES
0
0 YES
0
0.00E+00 YES
0
0 YES

External
Conc.
0
0
0
0
0
0
0
0
0
0
0
0
0

SSA ?
(Y/N)
No
No
No
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
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 KCAL

#
#Temperature (K) or Filename

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

350 NOPE
# Simulation Length:
#
DAYS

Hours

NO
Minutes

0
0
0
#
#hv(filename)
Sampling Interval (s)
Percent(%)
None1
1
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.

No

Seconds

PicoSeconds
1.332700E+06

Accuracy

0
X0

1.00E-08

X0

X0
0

Time(s) E
S
ES
EIS
#
# 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 this
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
e fitting data.
the files of fitdatax.txt
he worksheets named
itdata3.txt"
xx" means output this
ed "xxxxx".

Time(s)
0.00E+00
1.37E+00
4.43E+00
1.18E+01
1.56E+01
3.04E+01
1.42E+02
1.25E+03
1.06E+04
3.24E+04
5.43E+04
7.61E+04
9.80E+04
1.20E+05
1.42E+05
1.64E+05
1.85E+05
2.07E+05
2.29E+05
2.51E+05
2.73E+05
2.95E+05
3.16E+05
3.38E+05
3.60E+05
3.82E+05
4.04E+05
4.26E+05
4.48E+05
4.69E+05
4.91E+05
5.13E+05
5.35E+05
5.57E+05
5.79E+05
6.00E+05
6.22E+05
6.44E+05
6.66E+05
6.88E+05
7.10E+05
7.32E+05
7.53E+05
7.75E+05
7.97E+05
8.19E+05
8.41E+05
8.63E+05
8.85E+05
9.06E+05

Initiator
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.32E-02
3.32E-02
3.31E-02
3.31E-02
3.31E-02
3.30E-02
3.30E-02
3.29E-02
3.29E-02
3.29E-02
3.28E-02
3.28E-02
3.27E-02
3.27E-02
3.27E-02
3.26E-02
3.26E-02
3.25E-02
3.25E-02
3.25E-02
3.24E-02
3.24E-02
3.23E-02
3.23E-02
3.23E-02
3.22E-02
3.22E-02
3.21E-02
3.21E-02
3.21E-02
3.20E-02
3.20E-02
3.19E-02
3.19E-02
3.19E-02
3.18E-02
3.18E-02
3.17E-02
3.17E-02
3.17E-02

MMA
5.00E+00
5.00E+00
5.00E+00
5.00E+00
5.00E+00
5.00E+00
5.00E+00
4.98E+00
4.87E+00
4.61E+00
4.36E+00
4.13E+00
3.91E+00
3.70E+00
3.51E+00
3.32E+00
3.14E+00
2.98E+00
2.82E+00
2.67E+00
2.53E+00
2.39E+00
2.27E+00
2.15E+00
2.03E+00
1.93E+00
1.83E+00
1.73E+00
1.64E+00
1.55E+00
1.47E+00
1.39E+00
1.32E+00
1.25E+00
1.18E+00
1.12E+00
1.06E+00
1.01E+00
9.54E-01
9.04E-01
8.57E-01
8.12E-01
7.69E-01
7.29E-01
6.91E-01
6.55E-01
6.21E-01
5.88E-01
5.58E-01
5.29E-01

9.28E+05
9.50E+05
9.72E+05
9.94E+05
1.02E+06
1.04E+06
1.06E+06
1.08E+06
1.10E+06
1.12E+06
1.15E+06
1.17E+06
1.24E+06
1.29E+06
1.33E+06

3.16E-02
3.16E-02
3.15E-02
3.15E-02
3.15E-02
3.14E-02
3.14E-02
3.13E-02
3.13E-02
3.13E-02
3.12E-02
3.12E-02
3.11E-02
3.10E-02
3.09E-02

5.01E-01
4.75E-01
4.50E-01
4.27E-01
4.04E-01
3.83E-01
3.63E-01
3.45E-01
3.27E-01
3.10E-01
2.94E-01
2.78E-01
2.36E-01
2.10E-01
1.87E-01

Time(s)
0.00E+00
2.29E+00
3.33E+00
1.37E+01
1.18E+02
9.66E+02
9.44E+03
1.37E+04
1.70E+04
2.07E+04
2.51E+04
2.91E+04
3.40E+04
3.80E+04
4.29E+04
4.70E+04
5.25E+04
5.69E+04
6.61E+04
7.07E+04
7.42E+04
7.83E+04
8.30E+04
8.73E+04
9.27E+04
9.70E+04
1.02E+05
1.07E+05
1.13E+05
1.17E+05
1.22E+05
1.26E+05
1.32E+05
1.36E+05
1.42E+05
1.47E+05
1.52E+05
1.58E+05
1.63E+05
1.68E+05
1.73E+05
1.78E+05
1.84E+05
1.89E+05
1.93E+05
1.99E+05
2.04E+05
2.08E+05
2.13E+05
2.17E+05

Initiator
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.33E-02
3.32E-02
3.24E-02
3.20E-02
3.17E-02
3.13E-02
3.09E-02
3.05E-02
3.01E-02
2.97E-02
2.93E-02
2.89E-02
2.84E-02
2.81E-02
2.73E-02
2.69E-02
2.66E-02
2.63E-02
2.59E-02
2.56E-02
2.52E-02
2.49E-02
2.45E-02
2.41E-02
2.37E-02
2.34E-02
2.31E-02
2.28E-02
2.24E-02
2.21E-02
2.17E-02
2.14E-02
2.11E-02
2.07E-02
2.04E-02
2.01E-02
1.98E-02
1.95E-02
1.91E-02
1.89E-02
1.86E-02
1.83E-02
1.80E-02
1.78E-02
1.75E-02
1.73E-02

MMA
5.00E+00
5.00E+00
5.00E+00
5.00E+00
4.98E+00
4.86E+00
3.79E+00
3.35E+00
3.04E+00
2.73E+00
2.41E+00
2.15E+00
1.87E+00
1.67E+00
1.45E+00
1.30E+00
1.12E+00
9.88E-01
7.70E-01
6.81E-01
6.19E-01
5.55E-01
4.90E-01
4.37E-01
3.80E-01
3.39E-01
2.96E-01
2.64E-01
2.27E-01
2.03E-01
1.80E-01
1.60E-01
1.40E-01
1.25E-01
1.06E-01
9.41E-02
8.43E-02
7.22E-02
6.39E-02
5.65E-02
4.95E-02
4.40E-02
3.76E-02
3.32E-02
2.97E-02
2.55E-02
2.25E-02
1.99E-02
1.74E-02
1.55E-02

2.23E+05
2.27E+05
2.31E+05
2.36E+05
2.40E+05
2.43E+05
2.47E+05
2.50E+05
2.54E+05
2.57E+05
2.60E+05
2.63E+05
2.65E+05
2.68E+05
2.71E+05
2.73E+05
2.74E+05
2.76E+05
2.78E+05
2.79E+05
2.80E+05
2.82E+05
2.83E+05
2.83E+05
2.83E+05
2.83E+05
2.84E+05
2.84E+05
2.85E+05
2.85E+05
2.85E+05
2.86E+05
2.86E+05
2.86E+05
2.86E+05
2.87E+05
2.87E+05
2.88E+05
2.88E+05
2.88E+05
2.88E+05
2.89E+05
2.89E+05
2.89E+05
2.89E+05
2.89E+05
2.90E+05
2.90E+05
2.90E+05
2.90E+05
2.90E+05

1.70E-02
1.68E-02
1.66E-02
1.64E-02
1.62E-02
1.60E-02
1.58E-02
1.57E-02
1.55E-02
1.53E-02
1.52E-02
1.51E-02
1.50E-02
1.49E-02
1.47E-02
1.46E-02
1.46E-02
1.45E-02
1.44E-02
1.44E-02
1.43E-02
1.42E-02
1.42E-02
1.42E-02
1.42E-02
1.42E-02
1.41E-02
1.41E-02
1.41E-02
1.41E-02
1.41E-02
1.41E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.40E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02

1.32E-02
1.16E-02
1.04E-02
8.93E-03
7.86E-03
6.97E-03
6.09E-03
5.41E-03
4.69E-03
4.16E-03
3.58E-03
3.14E-03
2.80E-03
2.47E-03
2.05E-03
1.79E-03
1.61E-03
1.36E-03
1.20E-03
1.09E-03
1.02E-03
8.12E-04
7.11E-04
6.63E-04
6.34E-04
6.17E-04
5.62E-04
5.33E-04
5.17E-04
4.65E-04
4.41E-04
4.23E-04
3.70E-04
3.50E-04
3.33E-04
2.87E-04
2.50E-04
2.31E-04
2.18E-04
1.88E-04
1.70E-04
1.33E-04
1.13E-04
9.86E-05
8.62E-05
7.62E-05
5.03E-05
3.46E-05
1.84E-05
8.71E-06
5.31E-06

2.90E+05
2.90E+05
2.90E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.91E+05
2.92E+05
2.92E+05
2.92E+05
2.92E+05
2.92E+05
2.93E+05
2.94E+05
2.99E+05
3.10E+05
3.35E+05
3.95E+05
5.36E+05
8.66E+05
1.33E+06

1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.39E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.38E-02
1.37E-02
1.35E-02
1.31E-02
1.21E-02
1.01E-02
6.62E-03
2.44E-03
5.96E-04

3.97E-06
3.34E-06
2.96E-06
1.91E-06
1.34E-06
9.95E-07
8.38E-07
4.72E-07
3.17E-07
2.46E-07
1.41E-07
9.21E-08
2.79E-08
1.70E-08
1.12E-08
3.57E-09
3.99E-10
6.01E-11
4.68E-13
4.93E-18
1.58E-22
5.10E-26
9.02E-29
1.66E-30
2.16E-33
-9.00E-37
-7.80E-38
1.66E-37
5.95E-36
3.78E-34
1.82E-33
2.40E-33
2.21E-33
-5.06E-34

Time(s)
0.00E+00
2.04E+00
1.21E+01
1.12E+02
7.57E+02
1.28E+03
1.84E+03
2.43E+03
3.02E+03
3.68E+03
4.29E+03
5.11E+03
5.77E+03
6.51E+03
7.24E+03
8.63E+03
9.40E+03
1.00E+04
1.14E+04
1.23E+04
1.36E+04
1.46E+04
1.61E+04
1.72E+04
1.90E+04
2.03E+04
2.25E+04
2.42E+04
2.79E+04
3.03E+04
3.24E+04
3.52E+04
3.74E+04
3.96E+04
4.22E+04
4.51E+04
4.81E+04
5.12E+04
5.42E+04
5.75E+04
6.04E+04
6.43E+04
6.72E+04
7.13E+04
7.42E+04
7.81E+04
8.10E+04
8.49E+04
8.78E+04
9.17E+04

Initiator
3.33E-02
3.33E-02
3.33E-02
3.30E-02
3.11E-02
2.97E-02
2.82E-02
2.67E-02
2.53E-02
2.38E-02
2.25E-02
2.09E-02
1.97E-02
1.84E-02
1.72E-02
1.52E-02
1.41E-02
1.34E-02
1.18E-02
1.09E-02
9.67E-03
8.83E-03
7.68E-03
6.93E-03
5.91E-03
5.24E-03
4.29E-03
3.68E-03
2.61E-03
2.11E-03
1.74E-03
1.35E-03
1.11E-03
8.97E-04
7.08E-04
5.44E-04
4.17E-04
3.13E-04
2.39E-04
1.76E-04
1.35E-04
9.47E-05
7.27E-05
5.03E-05
3.86E-05
2.69E-05
2.07E-05
1.44E-05
1.12E-05
7.83E-06

MMA
5.00E+00
5.00E+00
4.99E+00
4.86E+00
4.16E+00
3.68E+00
3.23E+00
2.83E+00
2.49E+00
2.16E+00
1.90E+00
1.61E+00
1.42E+00
1.23E+00
1.08E+00
8.48E-01
7.46E-01
6.75E-01
5.44E-01
4.79E-01
3.99E-01
3.50E-01
2.88E-01
2.51E-01
2.06E-01
1.79E-01
1.45E-01
1.24E-01
9.17E-02
7.77E-02
6.81E-02
5.80E-02
5.18E-02
4.66E-02
4.19E-02
3.77E-02
3.43E-02
3.15E-02
2.93E-02
2.74E-02
2.60E-02
2.45E-02
2.36E-02
2.26E-02
2.20E-02
2.13E-02
2.09E-02
2.04E-02
2.01E-02
1.98E-02

9.44E+04
9.67E+04
1.00E+05
1.03E+05
1.05E+05
1.09E+05
1.11E+05
1.13E+05
1.17E+05
1.19E+05
1.21E+05
1.25E+05
1.28E+05
1.30E+05
1.31E+05
1.32E+05
1.33E+05
1.33E+05
1.35E+05
1.37E+05
1.38E+05
1.42E+05
1.44E+05
1.45E+05
1.49E+05
1.51E+05
1.57E+05
1.59E+05
1.65E+05
1.68E+05
1.71E+05
1.73E+05
1.74E+05
1.75E+05
1.76E+05
1.78E+05
1.79E+05
1.83E+05
1.85E+05
1.90E+05
1.92E+05
1.98E+05
2.01E+05
2.10E+05
2.15E+05
2.19E+05
2.21E+05
2.28E+05
2.33E+05
2.46E+05
2.58E+05

6.09E-06
4.96E-06
3.52E-06
2.77E-06
2.29E-06
1.65E-06
1.32E-06
1.10E-06
8.13E-07
6.60E-07
5.63E-07
3.67E-07
2.91E-07
2.48E-07
2.19E-07
1.99E-07
1.87E-07
1.79E-07
1.46E-07
1.27E-07
1.15E-07
8.04E-08
6.63E-08
5.84E-08
4.18E-08
3.50E-08
2.09E-08
1.67E-08
1.02E-08
7.28E-09
5.53E-09
4.74E-09
4.23E-09
3.88E-09
3.70E-09
3.05E-09
2.65E-09
1.89E-09
1.56E-09
1.00E-09
7.99E-10
4.94E-10
3.53E-10
1.55E-10
1.02E-10
7.35E-11
5.85E-11
3.15E-11
2.02E-11
5.88E-12
2.02E-12

1.96E-02
1.95E-02
1.93E-02
1.91E-02
1.91E-02
1.89E-02
1.88E-02
1.88E-02
1.87E-02
1.87E-02
1.86E-02
1.85E-02
1.85E-02
1.85E-02
1.85E-02
1.85E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.84E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.83E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02

2.84E+05
3.31E+05
4.18E+05
4.79E+05
5.29E+05
6.24E+05
6.87E+05
7.40E+05
8.93E+05
1.33E+06

1.93E-13
2.69E-15
9.14E-19
3.58E-21
3.64E-23
6.65E-27
2.06E-29
1.71E-31
-1.79E-35
-1.30E-38

1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02
1.82E-02

temp=300
temp=325
temp=350

Note the initial conditions set in column A. I

temperature is set to 300K for fitdata1.txt exp
dataset. 325K is set for the experimental data
and 350K for the experimental dataset fitdata
experimental datasets are contained in the w
named, "O_fitdatan.txt", n=1 to 3.
You can set multiple conditions for each dat
initial concentration). Simply separate each c
semicolon, ";". If dataset fitdata2.txt had a diff
concentration on the species "Initiator" than w
SPECIES worksheet, then you could overide
concentration. You could set it to say, 4e-2 M
would read as
"temp=300 ; Initiator=4e-2"

in column A. In this case the

fitdata1.txt experimental
perimental dataset fitdata2.txt
dataset fitdata3.txt. The
tained in the worksheets
o 3.
ns for each dataset (such as
eparate each condition by a
a2.txt had a different initial
Initiator" than what is set in the
could overide that initial
to say, 4e-2 Molar, then Row 1