Scholarlink

<p>Untargeted high-resolution mass spectrometry is a key tool in clinical metabolomics, natural product discovery and exposomics, with compound identification remaining the major bottleneck. Currently, the standard workflow applies spectral library matching against tandem mass spectrometry (MS<sup>2</sup>) fragmentation data. Multi-stage fragmentation (MS<sup>n</sup>) yields more profound insights into substructures, enabling validation of fragmentation pathways; however, the community lacks open MS<sup>n</sup> reference data of diverse natural products and other chemicals. Here we describe MS<sup>n</sup>Lib, a machine learning-ready open resource of &gt;2 million spectra in MS<sup>n</sup> trees of 30,008 unique small molecules, built with a high-throughput data acquisition and processing pipeline in the open-source software mzmine.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年9月15日

查看全文
  • Corinna Brungs,
  • Robin Schmid,
  • Steffen Heuckeroth,
  • Aninda Mazumdar,
  • Matúš Drexler,
  • Pavel Šácha,
  • Pieter C. Dorrestein,
  • Daniel Petras,
  • Louis-Felix Nothias,
  • Václav Veverka,
  • Radim Nencka,
  • Zdeněk Kameník,
  • Tomáš Pluskal

摘要

Untargeted high-resolution mass spectrometry is a key tool in clinical metabolomics, natural product discovery and exposomics, with compound identification remaining the major bottleneck. Currently, the standard workflow applies spectral library matching against tandem mass spectrometry (MS2) fragmentation data. Multi-stage fragmentation (MSn) yields more profound insights into substructures, enabling validation of fragmentation pathways; however, the community lacks open MSn reference data of diverse natural products and other chemicals. Here we describe MSnLib, a machine learning-ready open resource of >2 million spectra in MSn trees of 30,008 unique small molecules, built with a high-throughput data acquisition and processing pipeline in the open-source software mzmine.