SHIP metabomatching results.

Metabomatching ranks of reference metabolites obtained for SHIP pseudospectra, with UMDB as the spectral reference database, and with: peak- (P) or multiplet-mode (M), χ2- (X) or Z-scoring (Z), and without (C) or with decorrelation (D). Neighborhood parameter is δ = 0.03 in peak-mode and 0.01 in multiplet-mode. Shrinkage parameter is λ = 0.5 for decorrelation, 1 without. Ranks obtained with 2-compound metabomatching are shown in bold, those obtained with ±-2-compound metabomatching in bold and italic. Squares (□) indicate ranks not in the top 10% of UMDB listed metabolites, that is ranks greater than 18. Individual metabomatching figures including the eight highest ranked metabolite candidates for each pseudospectrum can be found in S2 Fig.