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

Wang, Xiaohua
Liu, Xinyue
Li, Lingyun
Zhang, Fuming
Hu, Min
Ren, Fuji
Chi, Lianli
Linhardt, Robert J.
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Biology , Chemistry and chemical biology , Chemical and biological engineering , Biomedical engineering
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Attribution 3.0 United States
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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.
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.
PlosOne, 0167727
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The Linhardt Research Labs.
The Shirley Ann Jackson, Ph.D. Center for Biotechnology and Interdisciplinary Studies (CBIS)
Public Library of Science (PLoS)
The Linhardt Research Labs Online Collection
Rensselaer Polytechnic Institute, Troy, NY
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CC BY — Creative Commons Attribution