Table 2 Cross validation results of partial least squares discriminant analysis model from LC-QTOF and GC-MS spectra after acute and chronic exposure using two components.
Exposure | Spectra | Accurary | R2 | Q2 | Groups |
|---|---|---|---|---|---|
acute exposure | LC-QTOF positive mode | 0.96 | 0.95 | 0.79 | Control versus Exposure |
GC-MS | 0.85 | 0.83 | 0.40 | Control day2 versus 1/5LC50 day2 | |
chronic exposure | LC-QTOF positive mode | 0.26 | 0.77 | −0.35 | Control versus 10 mg/kg versus 50 mg/kg |
LC-QTOF positive mode | 0.65 | 0.78 | −0.02 | Control versus Exposure | |
LC-QTOF negative mode | 0.30 | 0.81 | −0.20 | Control versus 10 mg/kg versus 50 mg/kg | |
LC-QTOF negative mode | 0.61 | 0.84 | 0.01 | Control versus Exposure | |
GC-MS | 0.52 | 0.85 | 0.44 | Control versus 10 mg/kg versus 50 mg/kg | |
GC-MS | 0.74 | 0.74 | 0.17 | Control versus Exposure |
