enviPat-package: Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry.
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
ll{
Package: enviPat
Type: Package
Version: 1.0
Date: 2013-03-05
License: GPL-2
LazyLoad: yes
}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