Table 2. Deviations at Percentiles 50 (Average), 95, and 99 for the Predicted RT and CCS Data during Model Validation.

model		average deviation	deviation at 95%	deviation at 99%
RT		±0.72 min	±2.32 min	±3.82 min
CCSH	[M + H]+	±1.23%	±4.05%	±6.33%
	[M – H]−	±2.79%	±5.86%	±8.39%
	[M + Na]+	±4.77%	±10.86%	±12.80%
CCSNa	[M + Na]+	±2.08%	±5.25%	±6.86%