IsoSpec, the isotopic fine structure calculator
===============================================
The main purpose of this software package is to be used as a library,
mostly in mass spectrometry software. We do not provide any standalone
programs, except for those in Examples directory which are intended to
showcase the usage of the library.
Please see the code in Examples directory for example usage.
The software is publically available under a 2-clause BSD licence. If
you require other licensing terms, please contact the authors. See
LICENCE file for more details.
More details about the program may be found in the following Analytical
Chemistry publications:
https://pubs.acs.org/doi/10.1021/acs.analchem.0c00959
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b01459
See especially the Supporting Information for details about the algorithm.
Raw data
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