Figure 3.

Residuals % (percentage relative prediction error) of the external validation set for [M + H]⁺ (A), and [M + Na]⁺ (B) adducts: (1) 4,4′-difluorobenzophenone; (2) 4-aminophenyl sulfone; (3) Tebuconazole; (4) 2,2′,6′,2″-terpyridine; (5) phenyl isothiocyanate; (6) diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide; (7) 4-(dodecyloxy)benzoic acid; (8) 1,4,7-trioxacyclotridecane-8,13-dione; (9) dehydrocholic acid; (10) tetracycline; (11) dibutyl phosphate; (12) triphenylphosphine oxide; (13) corticosterone; (14) testosterone propionate; and (15) rutin.