ALLDATA: Joint Structural Annotation Results for Small Molecules Using LC-MS²Struct

Result files from the Aalto University study 'Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data' by Eric Bach. The dataset contains raw and averaged max-marginal predictions, top-k accuracies, and rank analyses for the LC-MS²Struct method and comparison methods. It includes two versions of results based on 2D and 3D molecular fingerprints.

Use Cases

• Benchmarking structural annotation methods based on the provided top-k accuracies for comparison methods.
• Analyzing prediction confidence for molecular structures based on the raw and averaged max-marginal predictions.
• Investigating the performance of annotation methods across different molecule classes based on the rank analysis for ground-truth structures.

Strengths

• Results are directly associated with a published scientific paper, providing context and validation.
• Includes two distinct versions of experimental results generated with 2D and 3D molecular fingerprints.

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, associated with the publication by Bach et al.

Collection Method

Experimental results from LC-MS² experiments of the ALLDATA setup, processed by the LC-MS²Struct method and other comparison methods.

Time Range

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Freshness

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Geography

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