Extended Data Fig. 3: Performance comparisons using 3D and 2D fingerprints in the ALLDATA setting. | Nature Machine Intelligence

Extended Data Fig. 3: Performance comparisons using 3D and 2D fingerprints in the ALLDATA setting.

From: Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data

Extended Data Fig. 3

Using LC-MS2Struct with different molecule feature representations to identify the correct structure at the level of first InChIKey block (InChIKey-1). a: Comparison of the performance, measured by top-k accuracy, of LC-MS2Struct using either 2D (no stereochemistry) or 3D (with stereochemistry) molecular fingerprints in the ALLDATA setting. The results shown are averaged accuracies over 354 sample MS feature sequences (LC-MS2 experiments). b: Average top-k accuracies per MassBank (MB) subset rounded to full integers. The colour encodes the performance improvement in percentage units (%p) of each score integration method compared to Only-MS2.

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