. Author manuscript; available in PMC: 2020 Aug 21.

Published in final edited form as: Analyst. 2020 Jun 25;145(16):5414–5418. doi: 10.1039/d0an00198h

Table 1.

Root mean square error in cross validation (RMSECV), root mean square error in prediction (RMSEP), and R² in cross validation (CV) and prediction for each of the 4 best PLS models developed. Lower RMSE values indicate a better match to the experimentally-derived collision cross sections. The median percent error is reported

	RMSECV (Å²)	R² CV	RMSEP (Å²)	R² Pred	Median % error
[M + H]⁺ 2D	4.00	0.99	6.98	0.94	1.84
[M + H]⁺ 3D	3.87	0.98	5.63	0.92	2.29
[M − H]⁻ 2D	3.62	0.99	5.44	0.98	1.47
[M − H]⁻ 3D	3.54	0.99	5.09	0.96	1.95