Fitting datasets
Let's learn about how to fit chemical exchange experimental datasets using ChemEx.
Starting a Fit
Command
Experiment Files
Overview
Data Files
Overview
Parameter Files
Overview
Method Files
Method files describe which profiles and parameter roles a fit uses, whether a
Exchange States and Parameters
Interpret ChemEx state labels, populations, exchange rates, chemical-shift differences, and state-specific parameters.
Scaling, Uncertainties, Residuals, and Fit Statistics
Follow ChemEx data from profile scaling and uncertainty estimation to normalized residuals and fit statistics.
Kinetic Models
The kinetic model (specified with the -d or --model option) defines the type of exchange model to be used for data analysis. Available models include:
Multicore Execution
ChemEx can use multiple CPU cores during the statistics phase of chemex fit.
Outputs
Location