BI
Specialized lipidomics analysis for lipid identification, quantification, and pathway interpretation. Covers LC-MS lipid…
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数据与复现
MA
matchms
维护者 K-Dense Inc. · 最近更新 2026年4月1日
Matchms is an open-source Python library for mass spectrometry data processing and analysis. Import spectra from various formats, standardi.
原始来源
K-Dense-AI/claude-scientific-skills
https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/matchms
- 维护者
- K-Dense Inc.
- 许可
- Apache-2.0 license
- 最近更新
- 2026年4月1日
技能摘要
来自 SKILL.md 的关键信息
核心说明
- Matchms是一个open-source Python 库 ，用于 mass spectrometry data processing 、 analysis. Import spectra ，面向 various formats，standardize metadata，filter peaks，calculate spectral similarities，、 build reproducible analytical workflows。
- spectra = list(load_from_mgf("spectra.mgf")) spectra = list(load_from_mzml("data.mzML")) spectra = list(load_from_msp("库.msp"))。
原始文档
SKILL.md 摘录
1. Importing and Exporting Mass Spectrometry Data
Load spectra from multiple file formats and export processed data:
from matchms.importing import load_from_mgf, load_from_mzml, load_from_msp, load_from_json
from matchms.exporting import save_as_mgf, save_as_msp, save_as_json
## Export processed spectra
save_as_mgf(spectra, "output.mgf")
save_as_json(spectra, "output.json")
Supported formats:
- mzML and mzXML (raw mass spectrometry formats)
- MGF (Mascot Generic Format)
- MSP (spectral library format)
- JSON (GNPS-compatible)
- metabolomics-USI references
- Pickle (Python serialization)
For detailed importing/exporting documentation, consult references/importing_exporting.md.
2. Spectrum Filtering and Processing
Apply comprehensive filters to standardize metadata and refine peak data:
from matchms.filtering import default_filters, normalize_intensities
from matchms.filtering import select_by_relative_intensity, require_minimum_number_of_peaks
适用场景
- 可用于comparing mass spectra，computing similarity scores (cosine，modified cosine)，、 identifying unknown compounds ，面向 spectral libraries。
- Use matchms in 科研工作流 aligned ，支持 this subject area。
- Follow upstream documentation ，用于 full working procedure。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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