enviPat: Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry
Version 2.2

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.

Browse man pages Browse package API and functions Browse package files

AuthorMartin Loos, Christian Gerber
Date of publication2016-10-02 16:08:03
MaintainerMartin Loos <mloos@looscomputing.ch>
LicenseGPL-2
Version2.2
URL http://www.envipat.eawag.ch/ http://pubs.acs.org/doi/abs/10.1021/acs.analchem.5b00941
Package repositoryView on CRAN
InstallationInstall the latest version of this package by entering the following in R:
install.packages("enviPat")

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

Functions

adducts Man page
check_chemform Man page Source code
check_ded Man page Source code
check_several Man page Source code
chemforms Man page
envelope Man page Source code
enviPat Man page
enviPat-package Man page
getR Man page Source code
isopattern Man page Source code
isotopes Man page
isowrap Man page Source code
mergeform Man page Source code
multiform Man page Source code
onAttach Source code
resolution_list Man page
subform Man page Source code
vdetect Man page Source code

Files

inst
inst/CITATION
src
src/combination.c
src/main.c
src/peak.h
src/element.c
src/combination.h
src/element.h
src/preferences.h
src/profile.h
src/isotope.c
src/parse.h
src/peak.c
src/data.h
src/isotope.h
src/parse.c
src/profile.c
NAMESPACE
NEWS
data
data/isotopes.rda
data/chemforms.rda
data/resolution_list.rda
data/adducts.rda
R
R/vdetect.R
R/subform.R
R/check_ded.R
R/getR.R
R/isowrap.R
R/multiform.R
R/check_chemform.R
R/mergeform.R
R/check_several.R
R/isopattern.R
R/enviPat.R
R/envelope.R
MD5
DESCRIPTION
man
man/check_several.Rd
man/multiform.Rd
man/enviPat-package.Rd
man/check_chemform.Rd
man/envelope.Rd
man/isowrap.Rd
man/mergeform.Rd
man/chemforms.Rd
man/vdetect.Rd
man/isotopes.Rd
man/getR.Rd
man/isopattern.Rd
man/adducts.Rd
man/resolution_list.Rd
man/subform.Rd
man/check_ded.Rd
enviPat documentation built on May 19, 2017, 10:56 p.m.