enviPat2.6 package

Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

check_chemform

Check chemical formulas

check_ded

Check if a chemical formula is subset in another one

check_several

Check for overlapping molecules.

envelope

Isotope pattern envelope calculation

enviPat-package

Calculation of isotope patterns, stick profiles (envelopes) and centro...

getR

Interpolation of MS measurement resolution

isopattern

Isotope pattern calculation

isowrap

Combined (batch) calculation of isotope pattern, envelope and centroid...

mergeform

Combine chemical formulas

multiform

Multiply a chemical formula

subform

Subtract one chemical formula from another

vdetect

Valley detection and centroidization

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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. Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015) <doi:10.1021/acs.analchem.5b00941>.

  • Maintainer: Martin Loos
  • License: GPL-2
  • Last published: 2022-10-21

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