enviPat: Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

Fast and very memory-efficient calculation of isotope patterns, subsequent convolution to theoretical envelopes (profiles) plus valley detection and centroidization or intensoid calculation. Batch processing, resolution interpolation, wrapper, adduct calculations and molecular formula parsing. Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015) <doi:10.1021/acs.analchem.5b00941>.

Package details

AuthorMartin Loos, Christian Gerber
MaintainerMartin Loos <mloos@envibee.ch>
URL http://www.envipat.eawag.ch/ http://pubs.acs.org/doi/abs/10.1021/acs.analchem.5b00941
Package repositoryView on CRAN
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enviPat documentation built on May 2, 2019, 5:06 a.m.