Software for Automated Comparison of Low Molecular Weight Heparins Using Top-Down LC/MS Data
Wang, Xiaohua Hefei University of Technology|Rensselaer Polytechnic Institute
Liu, Xinyue Rensselaer Polytechnic Institute|Shandong University
Li, Lingyun New York State Department of Health
Zhang, Fuming Rensselaer Polytechnic Institute
Hu, Min Hefei University of Technology
Ren, Fuji Hefei University of Technology|University of Tokushima Tokushima University Educator and Researcher Directory KAKEN Search Researchers
Chi, Lianli Shandong University
Linhardt, Robert J. Rensselaer Polytechnic Institute
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.
Copyright: © 2016 Wang et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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pone_11_12_e0167727.pdf 1.83 MB
Science and Technology