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GlycCompSoft: Software for Automated Comparison of Low Molecular Weight Heparins Using Top-Down LC/MS Data

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Vydáno v:PLoS One vol. 11, no. 12 (Dec 2016), p. e0167727
Hlavní autor: Wang, Xiaohua
Další autoři: Liu, Xinyue, Li, Lingyun, Zhang, Fuming, Hu, Min, Ren, Fuji, Chi, Lianli, Linhardt, Robert J
Vydáno:
Public Library of Science
Témata:
Boston University Rensselaer Polytechnic Institute Food & Drug Administration > FDA
United States > US
New York
China
Mass spectrometry
Software packages
Liquid chromatography
Data processing
Application programming interface
Bioinformatics
Functions (mathematics)
Low molecular weights
Ions
Open source software
Software
Interdisciplinary aspects
Scientific imaging
Chromatography
Packaging
Visual Basic for Applications
Computer programs
Fourier transforms
Analytical chemistry
Hypotheses
Automation
Programming languages
Mass spectroscopy
Economic
Molecular weight
Visual programming languages
Biotechnology
Proteomics
Heparin
Anticoagulants
Laboratories
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Abstrakt: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.
ISSN:1932-6203
DOI:10.1371/journal.pone.0167727
Zdroj:Health & Medical Collection