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GlycCompSoft：利用自上而下的液相色谱/质谱数据自动比较低分子量肝素的软件。

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

作者信息

Wang Xiaohua, Liu Xinyue, Li Lingyun, Zhang Fuming, Hu Min, Ren Fuji, Chi Lianli, Linhardt Robert J

机构信息

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.

出版信息

PLoS One. 2016 Dec 12;11(12):e0167727. doi: 10.1371/journal.pone.0167727. eCollection 2016.

DOI:10.1371/journal.pone.0167727
PMID:27942011
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5152843/
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.

摘要

低分子量肝素是复杂的多组分药物，最近已适用于使用液相色谱 - 质谱进行的自上而下分析。即使使用开源去卷积软件DeconTools和自动结构归属软件GlycReSoft，比较两种或更多种低分子量肝素也极其耗时，专家分析师大约需要一周时间，而且无法保证准确性。需要高效的数据处理工具来改进分析。本研究使用Microsoft Excel™ Visual Basic for Applications编程语言来扩展其用于宏功能和质谱数据处理特定数学模块的标准功能。所开发的程序能够比较两种或更多种低分子量肝素的自上而下分析糖组学数据。当前研究描述了一个新程序GlycCompSoft，它在自动处理大数据集时错误率低且时间效率高。基于三批克赛®、速碧林®和三种通用依诺肝素样品的实验结果表明，当处理的数据从18000行减少到1500行时，GlycCompSoft的运行时间从11秒减少到2秒。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/2afae5e2525d/pone.0167727.g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/1f2ebb616311/pone.0167727.g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/70b49b5fcd9d/pone.0167727.g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/24daa3dd2b06/pone.0167727.g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/2fd024c0e780/pone.0167727.g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/7ea77872cb60/pone.0167727.g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/835429139c68/pone.0167727.g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/2afae5e2525d/pone.0167727.g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/1f2ebb616311/pone.0167727.g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/70b49b5fcd9d/pone.0167727.g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/24daa3dd2b06/pone.0167727.g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/2fd024c0e780/pone.0167727.g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/7ea77872cb60/pone.0167727.g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/835429139c68/pone.0167727.g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c77/5152843/2afae5e2525d/pone.0167727.g007.jpg

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