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.

AuthorMartin Loos, Christian Gerber
Date of publication2016-10-02 16:08:03
MaintainerMartin Loos <mloos@looscomputing.ch>
LicenseGPL-2
Version2.2
http://www.envipat.eawag.ch/, http://pubs.acs.org/doi/abs/10.1021/acs.analchem.5b00941

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Files in this package

enviPat
enviPat/inst
enviPat/inst/CITATION
enviPat/src
enviPat/src/combination.c
enviPat/src/main.c
enviPat/src/peak.h
enviPat/src/element.c
enviPat/src/combination.h
enviPat/src/element.h
enviPat/src/preferences.h
enviPat/src/profile.h
enviPat/src/isotope.c
enviPat/src/parse.h
enviPat/src/peak.c
enviPat/src/data.h
enviPat/src/isotope.h
enviPat/src/parse.c
enviPat/src/profile.c
enviPat/NAMESPACE
enviPat/NEWS
enviPat/data
enviPat/data/isotopes.rda
enviPat/data/chemforms.rda
enviPat/data/resolution_list.rda
enviPat/data/adducts.rda
enviPat/R
enviPat/R/vdetect.R enviPat/R/subform.R enviPat/R/check_ded.R enviPat/R/getR.R enviPat/R/isowrap.R enviPat/R/multiform.R enviPat/R/check_chemform.R enviPat/R/mergeform.R enviPat/R/check_several.R enviPat/R/isopattern.R enviPat/R/enviPat.R enviPat/R/envelope.R
enviPat/MD5
enviPat/DESCRIPTION
enviPat/man
enviPat/man/check_several.Rd enviPat/man/multiform.Rd enviPat/man/enviPat-package.Rd enviPat/man/check_chemform.Rd enviPat/man/envelope.Rd enviPat/man/isowrap.Rd enviPat/man/mergeform.Rd enviPat/man/chemforms.Rd enviPat/man/vdetect.Rd enviPat/man/isotopes.Rd enviPat/man/getR.Rd enviPat/man/isopattern.Rd enviPat/man/adducts.Rd enviPat/man/resolution_list.Rd enviPat/man/subform.Rd enviPat/man/check_ded.Rd

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