Sivvu™ models spectroscopic titration data according to the Beer Lambert Law for absorbance while assuming all the chemical species are at equilibrium. This allows three questions to be definitively answered:
1) How many distinct chemical species, particularly absorbers, exist somewhere over the course of the titration?
2) What is the spectroscopic signature (Molar Absorptivity) of each?
3) What are the binding constants (or ΔG° values) for the reactions between them?
Start by uploading a properly formatted Excel file. The first worksheet must include the molarity of each reagent in each solution of the titration along with the raw spectral response, which must be fundamentally proportional to molarity and additive (Beer's Law). Subsequent worksheets each encode a chemical model that includes a list of chemical species expected by the user and the chemical reactions that relate them back to the reagents. Additional details such as whether a species absorbs, and which parts of the model should be refined can also be included. The final worksheet, which has instructions, is always ignored. Here is an example input file to start with. Please follow the template precisely: