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Matchms

技能 已验证 活跃

Spectral similarity and compound identification for metabolomics. Use for comparing mass spectra, computing similarity scores (cosine, modified cosine), and identifying unknown compounds from spectral libraries. Best for metabolite identification, spectral matching, library searching. For full LC-MS/MS proteomics pipelines use pyopenms.

目的

To enable AI agents to perform spectral similarity calculations and compound identification for metabolomics research, facilitating the analysis of mass spectrometry data.

功能

  • Import and export mass spectrometry data (MGF, mzML, MSP, JSON, Pickle)
  • Filter and process spectral data (normalize intensities, select peaks, remove noise)
  • Calculate spectral similarity scores (cosine, modified cosine)
  • Identify unknown compounds from spectral libraries
  • Build reproducible analysis pipelines

使用场景

  • Comparing mass spectra to identify unknown compounds.
  • Computing similarity scores between spectra to find related metabolites.
  • Building automated workflows for spectral library searching.
  • Standardizing and cleaning mass spectrometry data for downstream analysis.

非目标

  • Full LC-MS/MS proteomics pipelines (suggests using pyopenms).
  • Handling raw instrument data beyond spectral peak lists (unless imported via mzML/mzXML).
  • Providing a graphical user interface for analysis.

安装

npx skills add K-Dense-AI/claude-scientific-skills

通过 npx 运行 Vercel skills CLI(skills.sh)— 需要本地安装 Node.js,以及至少一个兼容 skills 的智能体(Claude Code、Cursor、Codex 等)。前提是仓库遵循 agentskills.io 格式。

质量评分

已验证
99 /100
1 day ago 分析

信任信号

最近提交3 days ago
星标21k
许可证Apache-2.0
状态
查看源代码

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