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enviPat

Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

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>.

Functions (16)

Adduct list

check_chemform

Check chemical formulas

Check if a chemical formula is subset in another one

check_several

Check for overlapping molecules.

Set of exemplary chemical formulas for small molecules.

Isotope pattern envelope calculation

enviPat-package

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

getR

Interpolation of MS measurement resolution

Isotope pattern calculation

Stable isotopes

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

Combine chemical formulas

Multiply a chemical formula

resolution_list

Resolutions (R) list for mass spectrometers

Subtract one chemical formula from another

Valley detection and centroidization

enviPat

Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

v2.4

GPL-2

Authors

Martin Loos, Christian Gerber

Initial release

2019-03-18

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