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This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in
M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011.
The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual
Example MS and MS/MS data files for GenForm can be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/
A first program call could look like this:
GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out
License
GNU Library or Lesser General Public License version 2.0 (LGPLv2)Follow GenForm
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