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

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Description

Fast and memory-efficient calculation of isotope patterns (fine structures) for up to very large molecules, based on three different algorithms. Subsequent convolution of isotope patterns with a peak shape function to theoretical envelopes (profiles). Based on envelopes, valley detection and centroidization/intensoid calculation. Allows for batch processing of chemical formulas and interpolation of measurement resolutions. Includes a wrapper combining all of the above functionalities.

Furthermore, includes (1) a check for consistency of chemical formulas, (2) a check for molecules with overlapping isotope patterns, (3) a list of all stable isotopes, (4) a list of different resolution data sets for Thermo Orbitrap and QExactive high-resolution mass spectrometers and (5) a list of adducts formed during electorspray ionization (ESI).

A web-based GUI for enviPat is freely available under www.envipat.eawag.ch/.

Details

Package: enviPat
Type: Package
Version: 1.0
Date: 2013-03-05
License: GPL-2
LazyLoad: yes

Author(s)

Martin Loos, Christian Gerber

Maintainer: Martin Loos <martin.loos@alumni.ethz.ch>

References

Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015). Accelerated isotope fine structure calculation using pruned transition trees, Analytical Chemistry 87(11), 5738-5744.

http://pubs.acs.org/doi/abs/10.1021/acs.analchem.5b00941

See Also

check_chemform getR isopattern envelope vdetect isowrap check_several

isotopes resolution_list chemforms

adducts check_ded mergeform subform multiform