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

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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.

Author
Martin Loos, Christian Gerber
Date of publication
2016-10-02 16:08:03
Maintainer
Martin Loos <mloos@looscomputing.ch>
License
GPL-2
Version
2.2
URLs

View on CRAN

Man pages

adducts
Adduct list
check_chemform
Check chemical formulas
check_ded
Check if a chemical formula is subset in another one
check_several
Check for overlapping molecules.
chemforms
Set of exemplary chemical formulas for small molecules.
envelope
Isotope pattern envelope calculation
enviPat-package
Calculation of isotope patterns, stick profiles (envelopes)...
getR
Interpolation of MS measurement resolution
isopattern
Isotope pattern calculation
isotopes
Stable isotopes
isowrap
Combined (batch) calculation of isotope pattern, envelope and...
mergeform
Combine chemical formulas
multiform
Multiply a chemical formula
resolution_list
Resolutions (R) list for Themo Orbitrap and QExactive mass...
subform
Subtract one chemical formula from another
vdetect
Valley detection and centroidization

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