Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry.
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/.
Martin Loos, Christian Gerber
Maintainer: Martin Loos <email@example.com>
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.
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