pyihm 2.0.0

Indirect Hard Modelling, in Python

pyIHM

pyIHM is a python software designed in order to offer a comprehensive interface to perform quantitative analyses on NMR spectra of mixtures, using the Indirect Hard Modelling approach.

The Indirect Hard Modelling consists into performing a deconvolution of the spectrum of the mixture using the spectra of the individual components as basis set. Conceptually, the algorithm is made of four steps:

1. fit the spectra of the components of the mixture with a hard model (e.g. Voigt);
2. read and process the spectrum of the mixture;
3. make the initial guess using the set of peaks generated at point 1;
4. get the relative concentrations of the components in the mixture.

The routines for reading and processing of the spectra and for the generation of the models rely on the KLASSEZ package.

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pyIHM is developed and tested on Ubuntu 22.04 LTS with python 3.11.1. Other OS should encounter no issues; however, if it raises any errors, please notify.