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Table 4 Comparison of cross-referencing performance on the example data set.

From: Consolidating metabolite identifiers to enable contextual and multi-platform metabolomics data analysis

Databases

CAS Registry number

KEGG ID

InChI

Any identifier

Only reference libraries

124

58

0

124

PlantCyc

125

82

74

125

GMD

199

146

0

202

ChEBI

124

58

54

124

KEGG

131

111

0

131

PRIMe chemical standards

168

158

166

168

All (MetMask)

235

222

231

238

  1. Comparison of cross-referencing performance for the 251 identifiers and synonyms found in the example data set. Local reference libraries were combined with the sources listed in column Databases via MetMask and used to convert local identifiers to CAS, KEGG and InChI identifiers. The table lists the number of successfully converted identifiers. Conversion to "Any identifier" indicates the number of local identifiers that could be converted to any other type of identifier (e.g., SMILES, synonym, IUPAC name, etc.). Using all resources together, as performed in the MetMask approach, we obtain a better identifier conversion performance.