Metadata-Version: 2.1
Name: pyihm
Version: 2.0.0
Summary: Indirect Hard Modelling, in Python
Home-page: https://github.com/MetallerTM/pyihm
Author: Francesco Bruno, Letizia Fiorucci
Author-email: bruno@cerm.unifi.it
License: LICENSE.txt
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Classifier: License :: OSI Approved :: BSD License
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: lmfit
Requires-Dist: seaborn
Requires-Dist: nmrglue
Requires-Dist: matplotlib >=3.7
Requires-Dist: csaps
Requires-Dist: klassez >=0.4a.6

# **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.
