Table 3.

CFM-ID results for ENTACT mixture compounds across three scoring approaches (Fig. 2). Candidate compounds from the CFM-ID database were limited to those having an MS-Ready formula matching that of the known (spiked) substance

	Approach 1			Approach 2			Approach 3
CEexperimental	10	20	40	10	20	40	Σa
CEin silico	10	20	40	Σ	Σ	Σ	Σ
No. of compounds scored	363	368	360	363	368	360	377
Number of true positives
Top hit	159	178	123	171	180	128	188
Within top 5	239	250	194	243	252	194	268
Within top 20	284	291	232	295	292	232	321
Percentage of true positives
Top hit	44%	48%	34%	47%	49%	36%	50%
Within top 5	66%	68%	54%	67%	68%	54%	71%
Within top 20	78%	79%	64%	81%	79%	64%	85%
Average percentile for true positives	82nd	83rd	76th	83rd	84th	77th	84th
Average quotient for true positives	0.77	0.73	0.57	0.77	0.75	0.59	0.79

^aSum of three CEs