GlycCompSoft: Software for automated comparison of low molecular weight heparins using top-down LC/MS data

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Authors
Wang, Xiaohua
Liu, Xinyue
Li, Lingyun
Zhang, Fuming
Hu, Min
Ren, Fuji
Chi, Lianli
Linhardt, Robert J.
Issue Date
2016-12-01
Type
Article
Language
ENG
Keywords
Biology , Chemistry and chemical biology , Chemical and biological engineering , Biomedical engineering
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Abstract
Low molecular weight heparins are complex polycomponent drugs that have recently become amenable to top-down analysis using liquid chromatography-mass spectrometry. Even using open source deconvolution software, DeconTools, and automatic structural assignment software, GlycReSoft, the comparison of two or more low molecular weight heparins is extremely time-consuming, taking about a week for an expert analyst and provides no guarantee of accuracy. Efficient data processing tools are required to improve analysis. This study uses the programming language of Microsoft Excel™ Visual Basic for Applications to extend its standard functionality for macro functions and specific mathematical modules for mass spectrometric data processing. The program developed enables the comparison of top-down analytical glycomics data on two or more low molecular weight heparins. The current study describes a new program, GlycCompSoft, which has a low error rate with good time efficiency in the automatic processing of large data sets. The experimental results based on three lots of Lovenox®, Clexane® and three generic enoxaparin samples show that the run time of GlycCompSoft decreases from 11 to 2 seconds when the data processed decreases from 18000 to 1500 rows.
Description
PlosOne, 0167727
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Full Citation
GlycCompSoft: Software for automated comparison of low molecular weight heparins using top-down LC/MS data, X. Wang, X. Liu, L. Li, F. Zhang, M. Hu, F. Ren, L. Chi, R. J. Linhardt, PlosOne, 0167727, 2016.
Publisher
Public Library of Science (PLoS)
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DOI
ISSN
19326203
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