ONLYSTEREO: Joint Structural Annotation Results for Small Molecules

Result files from the publication "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Eric Bach of Aalto University. The archive contains raw and averaged max-marginal predictions from the LC-MS²Struct method, along with predicted ranks for ground-truth structures. Instructions for reproducing the analysis are provided via a linked GitHub repository.

Use Cases

• Benchmarking structural annotation algorithms based on the provided LC-MS²Struct predictions.
• Analyzing the impact of liquid chromatography retention order on annotation accuracy based on the described joint modeling approach.
• Reproducing the molecule class analysis based on the provided ranks for ground-truth structures.

Strengths

• Results are directly associated with a peer-reviewed scientific publication.
• Includes both raw model outputs and aggregated results for analysis.
• Provides explicit instructions for reproducing the experimental figures via a public GitHub repository.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Aalto University

Collection Method

Generated from LC-MS² experiments and computational models described in the associated publication.