Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

Table 3 Sensitivity, ω, calculated for each tool (MetFragCL, CFM-ID, MAGMa+ and MS-FINDER) based on the correctly assigned structures in the top rank, top 5, top 10 and top 20 using the training data set of 312 MS/MS spectra

#	Tools	Top hits	Top 5	Top 10	Top 20
1	MetFragCL in silico only	0.1666	0.4294	0.548	0.673
2	MAGMa+ in silico only	0.1602	0.3878	0.4839	0.6057
3	CFM-ID in silico only	0.1538	0.3974	0.5448	0.6698
4	MS-FINDER in silico only	0.10256	0.27564	0.3750	0.4647

The sensitivity was calculated as follows: ω = true positive/(true positive + false negative). The calculated sensitivities were used on the challenge data set

ISSN: 1758-2946