GeMS-A10 converted to Mascot Generic Format (top-40 peaks)
收藏DataCite Commons2026-05-03 更新2026-05-07 收录
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https://zenodo.org/doi/10.5281/zenodo.20002962
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资源简介：
This record contains a Mascot Generic Format (MGF) conversion of the GeMS-A10 unlabeled MS/MS spectral collection.
GeMS-A10 is distributed through the DreaMS/GeMS Hugging Face dataset as data/GeMS_A/GeMS_A10.hdf5. It is the MassSpecGym auxiliary unlabeled spectral collection, not the smaller labeled MassSpecGym TSV dataset.
The conversion writes zstd-compressed MGF part documents, preserves GeMS row metadata, removes invalid spectra and padded peaks, keeps spectra with at least two valid fragment peaks, caps each spectrum to the 40 highest-intensity fragment peaks, computes SPLASH after filtering and top-k reduction, and removes duplicate SPLASH spectra after the first retained row.
The source collection is unlabeled: the converted records do not add SMILES, formulae, InChIKeys, compound names, adduct assignments, or curated molecule identities. The record includes the MGF parts, manifest, conversion report, SPLASH duplicate report, dataset README, and SHA256 checksums.
提供机构：
Zenodo
创建时间：
2026-05-03
