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

Author
Wang, Xiaohua; Liu, Xinyue; Li, Lingyun; Zhang, Fuming; Hu, Min; Ren, Fuji; Chi, Lianli; Linhardt, Robert J.
ORCID
https://orcid.org/0000-0003-2219-5833
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Date Issued
2016-12-01
Subject
Biology; Chemistry and chemical biology; Chemical and biological engineering; Biomedical engineering
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CC BY : this license allows reusers to distribute, remix, adapt, and build upon the material in any medium or format, so long as attribution is given to the creator. The license allows for commercial use. Credit must be given to the authors and the original work must be properly cited.; Attribution 3.0 United States
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.
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URI
https://hdl.handle.net/20.500.13015/5088; https://doi.org/10.1371/journal.pone.0167727
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; Note : if this item contains full text it may be a preprint, author manuscript, or a Gold OA copy that permits redistribution with a license such as CC BY. The final version is available through the publisher’s platform.
Department
The Linhardt Research Labs.; The Shirley Ann Jackson, Ph.D. Center for Biotechnology and Interdisciplinary Studies (CBIS);
Publisher
Public Library of Science (PLoS)
Relationships
The Linhardt Research Labs Online Collection; Rensselaer Polytechnic Institute, Troy, NY; PLoS ONE; https://harc.rpi.edu/;
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CC BY — Creative Commons Attribution; A full text version is available in DSpace@RPI; Open Access;
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Except where otherwise noted, this item's license is described as CC BY — Creative Commons Attribution