The 1H NMR serum metabolomics response to a two meal challenge: a cross-over dietary intervention study in healthy human volunteers

Table 4 Discriminating metabolites between breakfast meals in multivariate models

Meal	Metabolite	Chemical shift (ppm)	p-value^a	Model
CB^b	Tyrosine	7.19^c, 6.89	< 0.0001	All^d
CB	Proline	4.13^e, 4.14, 4.15, 3.33, 3.34, 3.35, 2.37, 2.36, 2.35, 2.34, 2.33, 2.10, 2.09, 2.07^f, 2.06, 2.03, 2.02, 2.01, 2.00, 1.99, 1.98, 1.97	< 0.0001	All
CB	NAA^g	2.09, 2.08, 2.06, 2.05, 2.03, 1.99	< 0.0001	All
CB	3-hydroxybutyrate	1.20	0.014	OPLS-DA^h, OPLS-EPⁱ
CB	Valine	1.05 , 1.04, 1.00, 0.99	0.0004	OPLS-DA, OPLS-EP
CB	(Glucose)^j	5.24 , 3.91, 3.89	0.005	OPLS-DA, OPLS-EP
CB	Unknown	3.44, 1.15, 1.14	–	ANOVA-PLS^k
EHB^l	Methanol	3.37	< 0.0001	All
EHB	Creatine	3.94, 3.04	< 0.0001	All
EHB	Isoleucine	1.97, 1.98, 1.02, 1.01, 0.95, 0.94, 0.93	< 0.0001	All
EHB	(Alanine)^m	3.79	< 0.0001	All
EHB	Arginine	1.89, 1.90, 1.91, 1.92	< 0.0001	ANOVA-PLS
EHB	Lysine	3.03, 3.02, 1.90, 1.91, 1.92	< 0.0001	ANOVA-PLS
EHB	4-aminobutyrate	1.90	< 0.0001	ANOVA-PLS
EHB	Choline	3.21	< 0.0001	ANOVA-PLS
EHB	Glutamine	2.16	< 0.0001	ANOVA-PLS
EHB	(Glucose)^j	3.86, 3.74, 3.72 , 3.49	0.0006	OPLS-DA, OPLS-EP
EHB	Lactate	4.11	0.60	OPLS-DA
EHB	Glycine	3.57	0.0002	OPLS-DA, OPLS-EP
EHB	Unknown	4.05, 3.77, 3.73, 3.68, 2.56	–	All

^aWilcoxon signed rank test
^bCereal breakfast
^cUnderscored chemical shift used for p-value calculation and variable rank number
^dIncludes ANOVA-PLS, OPLS-DA, and OPLS-EP models
^eBold chemical shifts indicate discriminating variable only in ANOVA-PLS model
^fItalic chemical shifts indicate discriminating variable only in OPLS-DA and OPLS-EP models
^gN-acetylated-amino acids
^hOrthogonal Projections to Latent Structures with Discriminant Analysis
ⁱOrthogonal Projections to Latent Structures with Effect Projections
^jUnknown masked by glucose
^kANalysis Of Variance – Partial Least Squares
^lEgg and ham breakfast
^mOverlap with glucose and unknown metabolites
– Not relevant

ISSN: 1475-2891