Version 1.3.4
The graphics functionality lost when using the Big Sur or higher operating system has been restored.
Version 1.3.3Minor update with a new support site and a privacy statement
Version 1.3.2
Minor update.
Version 1.3.1
The program has been updated to a 64 bit application
Version 1.3.0
The program can now read csv and Tab delimited text files. Select "Open csv file" or "Open Tab file" in the File menu to open csv and Tab delimited text files respectively.
Version 1.2.0
In this version the ability to remove individual data rows from the input data has been added.Version 1.1.0
The application has been sandboxed.
Description
This program can be used to fit pKa values to pH dependent data where the data titrates from one value to another e.g. ppm data, absorbance data, fluorescence data, Ki and Km data etc.This program fits and plots data to the equations:-
If one pKa only
Sobs=S1(1+K1/H)+S2/(1+H/K1)
or Sobs=S2(R+K1/H)/(1+H/K1)
R=S1/S2
If two pKa values
Sobs=S1*AH2 + S2*AH + A*S3
Sobs=(S1*H^2+S2*KA*H+S3*KA*KB) / (H^2+KA*H+KA*KB)
or Sobs=S1(1+R1*K1/H+R2*K1*K2/H/H)/(1+K1/H+K1*K2/H/H)
When "Fit " is selected you must input the initial estimates of ppm (S1 and S2 or S1, S2 and S3) and the pKa (PK1 or pK1 and PK2) values. The experimental data is then fitted using an iterative, non linear least-squares regression program. Note the two pKa fit is a five parameter fit and so it requires good data and good estimates to fit the data.
Results can be printed, saved as a text document or copied and pasted into other applications such as Word.
FIRST INPUT DATA OR OPEN SAVED DATA
Buttons will be enabled as you need them.
Test data
Wave(pK1)
pH----ppm
3---100
5---101
6---104
8---107.4
11--107.6
Answers for Wave(pK1)
pKA=5.935975 SE=0.0425912
S1=100.0983 SE=0.0532148
S2=107.525 SE=0.0489208
Biwave(pK1 + pK2)
pH----ppm
3---100
5---104
6---107
8---105.5
11--103
Answers for Biwave(pK1+pK2)
PK1=4.953997---SE=0.0032457
PK2=8.062259---SE=0.0048411
S1=99.91461----SE=0.0040772
S2=107.6736----SE=0.005973
S3=102.9831----SE=0.0040695
Enter data into the boxes "pH" and "ppm".
Press button "Add Data".
Enter data into the boxes "pH" and 'ppm".
Select button "Add Data".
Repeat until all data is entered.
Then you can save the data as a text file by selecting the "Save Data" button.
You can then reload the data at any time by selecting "Open Saved Data".
Selecting the "output data" button outputs data to the output window.
TO ANALYSE DATA
Enter estimates (For test data use the estimates already present.).
For one pKa value you should enter your own estimates for pK1, S1 and S2.
For two pKa values you should enter your own estimates for pK1, pK2, S1, S2 and S3.
Select the required fit.
After selecting the required fit, the analyzed data, fitted data and the fitted parameters will be outputted to the Output window. This output can be selected, printed or copied and pasted into other applications such as Word. These options will be found under the File and Edit menus.
Then select the type of scale you require.
Select "Change scales etc" and carefully enter the changes you require.
After changing the graph scales, press redraw to implement the changes.
To give the graph a title and label the axes select "Graph labels" and make the appropriate changes.
AFTER CHANGING THE GRAPH SCALES, AXES OR LABELS PRESS "REDRAW" TO IMPLEMENT THE CHANGES.
Select "Print Wave" or "Print Biwave" to output the graph directly to your printer.
Select "Copy Wave" or "Copy Biwave" to copy the graph to the clipboard. You may then paste it into other applications such as Word.
If you want to calculate theoretical data you can select "Set parameters for calculating ppm(obs) values" enter values, then select "Calculate ppm(obs) values if there is one pKa value" or "Calculate ppm(obs) values if there are two pKa values" The calculated datat will be outputted to the output window.
Select "Copy Wave" or "Copy Biwave" to copy the graph to the clipboard. You may then paste it into other applications such as Word.
If you want to calculate theoretical data you can select "Set parameters for calculating ppm(obs) values" enter values, then select "Calculate ppm(obs) values if there is one pKa value" or "Calculate ppm(obs) values if there are two pKa values" The calculated datat will be outputted to the output window.
