MS/MS spectrum simulation
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Benchmarks
MassSpecGym
결과 4개
Most implemented
MassSpecGym: A benchmark for the discovery and identification of molecules
2024-10-30 · 구현 1개
Papers
MassSpecGym: A benchmark for the discovery and identification of molecules
2024-10-30
· Roman Bushuiev, Anton Bushuiev, Niek F. de Jonge, Adamo Young 외
The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughp…
De novo molecule generation from MS/MS spectrumDe novo molecule generation from MS/MS spectrum (bonus chemical formulae)Molecule retrieval from MS/MS spectrumMolecule retrieval from MS/MS spectrum (bonus chemical formulae)+2