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enviPat (version 1.7)

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

1,694

Version

1.7

License

GPL-2

Maintainer

Martin Loos

Last Published

June 19th, 2014

Functions in enviPat (1.7)

subform

Subtract one chemical formula from another
getR

Interpolation of MS measurement resolution
adducts

Adduct list
check_several

Check for overlapping molecules.
enviPat-package

Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry.
isotopes

Stable isotopes
check_chemform

Check chemical formulas
isopattern

Isotope pattern calculation
envelope

Isotope pattern envelope calculation
isowrap

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

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

Set of exemplary chemical formulas for small molecules.
check_ded

Check if a chemical formula is subset in another one
vdetect

Valley detection and centroidization
multiform

Multiply a chemical formula
mergeform

Combine chemical formulas