Table 3.

Orthogonal partial least-squares (OPLS) models used to model the respective bioassay response (y variable) by the metabolic profile. Each electrospray ionization mode (positive, ESI+; negative, ESI–) and each bioassay response were modelled separately. Log-response ratios were used as effect sizes. (A) Models with all observations. (B) Model that remained significant after exclusion of outlying maternal line

ESI	y variable	N	K	R2X(cum)	R2X(pred)	R2X(ortho)	R2Y	Q2Y	F	P
(A) All observations
ESI+	Effect sizes of A. thaliana germination	41	2248	0·319	0·035	0·884	0·195	0·008	0·048	0·999
ESI+	Effect sizes of P. lanceolata germination	41	2248	0·291	0·091	0·200	0·736	0·297	3·795	0·011
ESI+	Effect sizes of P. lanceolata root length	41	2248	0·298	0·108	0·189	0·769	0·494	8·794	<0·001
ESI–	Effect sizes of A. thaliana germination	41	3649	0·296	0·0413	0·255	0·903	0·187	1·304	0·282
ESI–	Effect sizes of P. lanceolata germination	41	3649	0·265	0·094	0·171	0·751	0·298	3·825	0·011
ESI–	Effect sizes of P. lanceolata root length	41	3649	0·269	0·121	0·148	0·807	0·491	8·686	<0·001
(B) After exclusion of outlying maternal line
ESI–	Effect sizes of P. lanceolata root length	40	3649	0·332	0·078	0·254	0·989	0·526	4·297	0·002

N, number of observations; K, number of variables; R2X(cum), fraction of variation of metabolomic data explained by the model; R2X(pred), fraction of systematic variation in the metabolomic data related to the y variable; R2X(ortho), fraction of systematic variation in the metabolomic data non-related to the y variable; R2Y, fraction of variation of the y variables explained by the model; Q2Y, total variation of the y variable predicted by the model.

F values and levels of significance (P) were computed by CV-ANOVA.