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MsPHep:基于液体染色学-双重质谱学的低分子量肝素快速表征的在线应用程序

Shaoshuai Xie¹, Changkai Bu², John LaCava³

¹National Glycoengineering Research Center, Shandong University, Qingdao, Shandong 266237, China; European Research Institute for the Biology of Ageing, University Medical Centre Groningen, Groningen 9700AD, Netherlands.

Journal of chromatography. A

|July 7, 2023

概括

MsPHep是一个新的开源Web应用程序,它简化了使用液体染色学-并联质谱学 (LC-MS) 数据对低分子量肝素 (LMWHs) 的分析. 它自动化了结构注释和量化,改善了LMWH的质量控制.

科学领域:

生物化学生物化学
分析化学分析化学
药理学药理学是指药理学的学科.

背景情况:

低分子量肝素 (LMWHs) 是具有复杂甘氨酸结构的关键抗凝剂.
液体染色学-双重质谱 (LC-MS) 对于LMWH结构分析和质量控制至关重要.
由于结构异质性和脱聚合方法,现有的LC-MS对LMWH的数据处理具有挑战性.

研究的目的:

开发一个开源的,用户友好的网络应用程序,以使用LC-MS数据进行简化LMWH分析.
为LMWH结构注释和组成量化提供自动化工具.
通过改进数据分析,加强LMWH的安全性和有效性评估.

主要方法:

开发 MsPHep,这是一个用于 LMWH 分析的开源 Web 应用程序.
实现HepQual函数用于对质谱中的LMWH化合物和同位素分布进行注释.
集成HepQuant功能,用于在没有先前生成数据库的情况下自动量化LMWH组合.

主要成果:

MsPHep证明了与各种LMWH和色谱分离技术的兼容性.
HepQual 和 HepQuant 函数成功地自动化了 LMWH 的注释和量化.
对比分析表明,MsPHep比LMWH分析的GlycReSoft等现有工具提供了优势.

结论:

MsPHep提供了一种可靠和高效的解决方案,用于通过LC-MS分析复杂的LMWH结构.
该应用程序有助于精确的结构特征和量化,有助于LMWH质量控制.
MsPHep可以在线访问,促进在LMWH研究和临床应用中更广泛地采用.

关键词:

这就是LC-MS.在LMWH中使用LMWH.结构分析结构分析这是一个Web应用程序.

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