title: GlycCompSoft: Software for Automated Comparison of Low Molecular Weight Heparins Using Top-Down LC/MS Data.
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.
authors.affiliation: Anhui Province Key Laboratory of Affective Computing and Advanced Intelligent Machine, School of Computer and Information, Hefei University of Technology, Hefei, China.|Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, New York, United States of America.
authors.forename: Xiaohua
authors.initials: X
authors.lastname: Wang
authors.affiliation: Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, New York, United States of America.|National Glycoengineering Research Center, Shandong University, Jinan, China.
authors.forename: Xinyue
authors.initials: X
authors.lastname: Liu
authors.affiliation: Wadsworth Center, New York State Department of Health, Albany, New York, United States of America.
authors.forename: Lingyun
authors.initials: L
authors.lastname: Li
authors.affiliation: Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, New York, United States of America.
authors.forename: Fuming
authors.initials: F
authors.lastname: Zhang
authors.affiliation: Anhui Province Key Laboratory of Affective Computing and Advanced Intelligent Machine, School of Computer and Information, Hefei University of Technology, Hefei, China.
authors.forename: Min
authors.initials: M
authors.lastname: Hu
authors.affiliation: Anhui Province Key Laboratory of Affective Computing and Advanced Intelligent Machine, School of Computer and Information, Hefei University of Technology, Hefei, China.|Department of Information Science and Intelligent Systems, University of Tokushima, Tokushima, Japan.
authors.forename: Fuji
authors.initials: F
authors.lastname: Ren
authors.affiliation: National Glycoengineering Research Center, Shandong University, Jinan, China.
authors.forename: Lianli
authors.initials: L
authors.lastname: Chi
authors.affiliation: Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, New York, United States of America.
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Linhardt
mesh_terms: D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D006493:Heparin / Q000737:chemistry*; D012984:Software
chemical_list: D006493:Heparin