Table 2.

Lifestyle and NMR cluster variables contributing to each of the 3 PLS factors (N = 336, X-set = 21, Y-set = 285)

PLS factor	Lifestyle variablea	Loading value	CS (ppm)a,b	Metabolitec	Loading value
1	Dairy products	0.28	5.22	Glucose	−0.06
	Cakes and biscuits	0.32	3.88		−0.05
	Lifetime alcohol consumption	−0.25	3.82		−0.06
	Smoking status	−0.39	3.76		−0.06
	Diabetes	−0.63	3.71		−0.05
			3.54		−0.05
			3.50		−0.07
			3.48		−0.07
			3.44	Acetoacetate	−0.07
			3.23	Choline + glycerphosphocholine	−0.04
			3.01	Lysine	0.10
			2.94	Albumin	0.10
			2.65	Aspartate	0.10
			2.42	Glutamine	0.10
			2.28	Acetoacetate	0.10
			2.22	CH2–CH2–COOC bond of lipids + acetone	−0.04
			1.86	Lysine	0.09
			1.87		0.10
			1.53	CH2–CH2–COOC bond of lipids	−0.03
2	Cereal and cereal products	−0.16	7.17	Tyrosine	0.13
	Height	−0.34	6.87		0.13
	Education level	−0.26	5.27	CH=CH bond of lipids	−0.13
	Hepatitis	0.49	5.22	Glucose	0.16
			5.18	Mannose + lipid O–CH2	−0.12
			4.27	Lipid O–CH2	−0.12
			4.25	Threonine	−0.14
			4.07	Choline + lipid O–CH2 + myoinositol	−0.12
			4.05	Creatinine	−0.14
			3.88	Glucose	0.15
			3.82		0.16
			3.76		0.15
			3.71		0.15
			3.54		0.15
			3.50		0.16
			3.48		0.16
			3.44	Acetoacetate	0.16
			3.23	Choline + glycerophosphocholine	0.15
			2.80	Aspartate	−0.12
			2.22	CH2–CH2–COOC bond of lipids + acetone	−0.11
			2.19	CH2–CH2–COOC bond of lipids	−0.15
			2.02	Proline + glutamate + CH2=C bonds of lipids	−0.13
			1.53	CH2–CH2–COOC bond of lipids	−0.13
			1.25	CH2 bond of lipids	−0.12
			0.86	Cholesterol + CH3 bond of lipids	−0.12
3	Vegetables	−0.42	7.32	Phenylalanine	0.11
	Lifetime alcohol consumption	0.29	5.22	Glucose	−0.13
	Smoking status	0.25	4.28	Lipid O–CH2	0.11
	Hepatitis	0.26	3.88	Glucose	−0.11
			3.82		−0.11
			3.76		−0.12
			3.71		−0.11
			3.69		−0.11
			3.63	Myoinositol	0.16
			3.50	Glucose	−0.13
			3.48		−0.12
			3.44	Acetoacetate	−0.12
			3.35	Proline	0.11
			3.33		0.13
			3.28	Myoinositol	0.12
			3.23	Choline + glycerophosphocholine	−0.12
			2.80	Aspartate	−0.13
			2.76	part of =CH–CH2–CH= bond of lipids	−0.13
			2.35	Proline + glutamate	0.12
			2.33		0.13
			1.20	3-hydroxybutyrate + CH2 bond of lipids	0.11
			1.16	Ethanol	0.15
			0.66	Cholesterol	0.11

^aRelevant lifestyle and NMR variables contributing to each PLS factor selected based on their associated loading values <10th percentile (pctl) and >90th pctl or <5th pctl and >95th pctl, respectively.

^bCS: ¹H chemical shift (ppm) of the cluster (centre value).

^cSome of the identified clusters were found to be background noise during the annotation phase and were removed from this table.