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enviPat (version 2.2)

Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

Description

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.

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Version

Install

install.packages('enviPat')

Monthly Downloads

1,501

Version

2.2

License

GPL-2

Maintainer

Martin Loos

Last Published

October 2nd, 2016

Functions in enviPat (2.2)

adducts

Adduct list
check_chemform

Check chemical formulas
getR

Interpolation of MS measurement resolution
isotopes

Stable isotopes
multiform

Multiply a chemical formula
resolution_list

Resolutions (R) list for Themo Orbitrap and QExactive mass spectrometers
chemforms

Set of exemplary chemical formulas for small molecules.
subform

Subtract one chemical formula from another
vdetect

Valley detection and centroidization
envelope

Isotope pattern envelope calculation
mergeform

Combine chemical formulas
isowrap

Combined (batch) calculation of isotope pattern, envelope and centroids/intensoids/valleys on interpolated resolutions.
check_ded

Check if a chemical formula is subset in another one
check_several

Check for overlapping molecules.