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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/24142

Title: IsoSpec: Hyperfast Fine Structure Calculator
Authors: Lacki, Mateusz K.
Startek, Michal
Valkenborg, Dirk
Gambin, Anna
Issue Date: 2017
Publisher: AMER CHEMICAL SOC
Citation: ANALYTICAL CHEMISTRY, 89(6), p. 3272-3277
Abstract: As high-resolution mass spectrometry (HRMS) becomes increasingly available, the need of software tools capable of handling more complex data is surging. The complexity of the HRMS data stems partly from the presence of isotopes that give-rise to more peaks to interpret compared to lower resolution instruments. However, a new generation of fine isotope calculators is on the rise. They calculate the smallest possible sets of isotopologues. However, none of these calculators lets the user specify the joint probability of the revealed envelope in advance. Instead, the user must provide a lower limit on the probability of isotopologues of interest, that is, provide minimal peak height. The choice of such threshold is far from obvious. In particular, it is impossible to a priori balance the trade-off between the algorithm speed and the portion of the revealed theoretical spectrum. We show that this leads to considerable inefficiencies. Here, we present IsoSPEc: an algorithm for fast computation of isotopologues of chemical substances that can alternate between joint probability and peak height threshold. We prove that IsoSPEc is optimal in terms of time complexity. Its implementation is freely available under a 2-clause BSD license, with bindings for C++, C, R, and PYTHON.
Notes: [Lacki, Mateusz K.; Startek, Michal; Gambin, Anna] Univ Warsaw, Dept Math Informat & Mech, PL-02097 Warsaw, Poland. [Valkenborg, Dirk] Univ Antwerp, Ctr Prote, B-2000 Antwerp, Belgium. [Valkenborg, Dirk] Flemish Inst Technol Res VITO, B-2400 Mol, Belgium. [Valkenborg, Dirk] Hasselt Univ, Interuniv Inst Biostat & Stat Bioinformat, B-3500 Hasselt, Belgium.
URI: http://hdl.handle.net/1942/24142
DOI: 10.1021/acs.analchem.6b01459
ISI #: 000397478300008
ISSN: 0003-2700
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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