Table 3.

Selected chemicals and screening results based on RT windows applied to RT predictions for the OPERA-RT and ACD/ChromGenius models. The percentage of search results screened out based on each formula search are presented along with whether or not the known chemical was kept within the RT window (Y/N). Only those chemicals with 10 candidate chemical results (see RT Prediction for Structure Identification) are included below for accurate representation of percentages (n=12). Total chromatographic run time was 45 minutes.

	% of Search Results Screened Out and Whether the Known Chemical was Kept
Test Set Chemical	±5 min	±3 min	±2 min
OPERA-RT
Carbofuran	10% - Y	20% - Y	40% - Y
Tetradecanoic acid, 2,3-   dihydroxypropyl ester	60% - Y	90% - N	90% - N
Piperine	90% - Y	100% - N	100% - N
Corticosterone	10% - Y	40% - Y	50% - Y
Rofecoxib	10% - Y	70% - N	80% - N
1,2-Benzisothiazolin-3-one	0% - Y	40% - Y	60% - Y
N-Dodecanoyl-N-methylglycine	0% - Y	60% - N	80% - N
Nootkatone	80% - N	90% - N	90% - N
6-Propyl-2-thiouracil	0% - Y	60% - N	80% - N
Bisphenol F	0% - Y	10% - Y	20% - N
6-Hydroxychlorzoxazone	70% - Y	100% - N	100% - N
4'-Hydroxydiclofenac	40% - Y	60% - Y	90% - Y
Median percentage screened -total knowns kept	10% - 11	60% - 5	80% - 4
ACD/ChromGenius
Carbofuran	10% - Y	20% - Y	40% - N
Tetradecanoic acid, 2,3-   dihydroxypropyl ester	50% - Y	70% - Y	100% - N
Piperine	70% - Y	80% - N	80% - N
Corticosterone	40% - Y	40% - Y	90% - Y
Rofecoxib	60% - Y	90% - N	90% - N
1,2-Benzisothiazolin-3-one	20% - Y	20% - Y	30% - Y
N-Dodecanoyl-N-methylglycine	10% - Y	40% - Y	70% - N
Nootkatone	0% -Y	30% -Y	40% -N
6-Propyl-2-thiouracil	0% - Y	3% - Y	60% - Y
Bisphenol F	20% - Y	20% - Y	70% - N
6-Hydroxychlorzoxazone	0% - Y	90% - Y	100% - N
4'-Hydroxydiclofenac	40% - Y	50% - Y	80% - N
Median percentage screened -total knowns kept	20% - 12	40% - 10	75% - 3