Mass spectrometer output file format mzML.
Mass spectrometer output file format mzML.
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DOI：
10.1007/978-1-60761-444-9_22
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
Deutsch, Eric W
中科院分区：
文献类型：
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作者：
Deutsch, Eric W
质谱是分析生物样品中蛋白质和其他生物分子化合物的重要技术。这些质谱仪的每个供应商都使用不同的专有二进制输出文件格式，这阻碍了数据共享和用于下游分析的开源软件的开发。解决方案是在学术研究人员以及软件和硬件供应商的充分参与下，开发一种基于 XML 的开放格式，用于对质谱仪输出文件进行编码，然后编写软件以使用这种格式进行归档、共享和处理。本章介绍了此格式 mzML 可用的各种组件和信息。除了定义文件结构的 XML 模式之外，受控词汇表还为光谱元数据提供了清晰的术语和定义，并且语义验证规则映射文件允许 mzML 语义验证器确保 mzML 文档符合多个级别的要求之一。完整的文档和示例文件确保了该格式可以统一实施。在发布时，已经存在该格式的多种实现，并且供应商已承诺在其产品中支持该格式。
Mass spectrometry is an important technique for analyzing proteins and other biomolecular compounds in biological samples. Each of the vendors of these mass spectrometers uses a different proprietary binary output file format, which has hindered data sharing and the development of open source software for downstream analysis. The solution has been to develop, with the full participation of academic researchers as well as software and hardware vendors, an open XML-based format for encoding mass spectrometer output files, and then to write software to use this format for archiving, sharing, and processing. This chapter presents the various components and information available for this format, mzML. In addition to the XML schema that defines the file structure, a controlled vocabulary provides clear terms and definitions for the spectral metadata, and a semantic validation rules mapping file allows the mzML semantic validator to insure that an mzML document complies with one of several levels of requirements. Complete documentation and example files insure that the format may be uniformly implemented. At the time of release there already existed several implementations of the format and vendors have committed to supporting the format in their products.