Fig. 5: Using LC-MS2Struct to identify stereoisomers. | Nature Machine Intelligence

Fig. 5: Using LC-MS2Struct to identify stereoisomers.

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

Fig. 5

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 ONLYSTEREO setting. The results shown are averaged accuracies over 94 sample MS feature sequences (LC-MS2 experiments). b, Average top-k accuracies per MB-subset rounded to full integers. The colour encodes the performance improvement in percentage units (%p) of each score integration method compared with only-MS2.

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