. Author manuscript; available in PMC: 2022 Apr 26.

Published in final edited form as: J Expo Sci Environ Epidemiol. 2021 Oct 26;32(2):259–267. doi: 10.1038/s41370-021-00394-6

Table 3.

Plasma metabolomic features predicted by chemical exposures in cross-validated PLS models.

Biocrates			NMR


Metabolomic Features as Described by the Platform^a	Corresponding HMDB Common Name(s)^b	Corresponding HMDB ID(s)^b	Metabolomic Features as Described by the Platform^a	Corresponding HMDB Common Name(s)^b	Corresponding HMDB ID(s)^b
Propionylcarnitine	Propionylcarnitine	HMDB0000824	Albumin
Methylglutarylcarnitine	3-Methylglutarylcarnitine	HMDB0000552	Cholesterol
	O-methylglutarylcarnitine		Lipids
Aspartic Acid	L-Aspartic acid	HMDB0000191	Cholate	Cholic acid	HMDB0000619
	D-Aspartic acid	HMDB0006483	Aspartate	L-Aspartic acid	HMDB0000191
Glutamic Acid	L-Glutamic acid	HMDB0000148	Asparagine	L-Asparagine	HMDB0000168
	D-Glutamic acid	HMDB0003339	Glutathione	Glutathione	HMDB0000125
Glycine	Glycine	HMDB0000123	N,N-Dimethylglycine	Dimethylglycine	HMDB0000092
Phenylalanine	L-Phenylalanine	HMDB0000159	Trimethylamine	Trimethylamine	HMDB0000906
	D-phenylalanine		Fructose	D-Fructose	HMDB0000660
Serotonin	Serotonin	HMDB0000259	Glycerol	Glycerol	HMDB0000131
Lysophosphatidylcholine a C18:1	LysoPC(18:1(9Z))	HMDB0002815	Ascorbate	Ascorbic acid	HMDB0000044
	LysoPC(18:1(11Z))	HMDB0010385	Choline	Choline	HMDB0000097
	2-Oleoylglycerophosphocholine	HMDB0061701	Creatinine	Creatinine	HMDB0000562
	Lysophosphatidylcholine 18:1		myo-Inositol	myo-Inositol	HMDB0000211
	1-elaidoyl-sn-glycero-3-phosphocholine		Glyceryl of lipids
	Oleoyl-sn-glycero-3-phosphocholine		Overlapped
Sum of Aromatic Amino Acids	L-Phenylalanine	HMDB0000159	Tyrosine	L-Tyrosine	HMDB0000158
	D-phenylalanine		Histidine	L-Histidine	HMDB0000177
	L-Tryptophan	HMDB0000929	p-Methylhistidine	1-Methylhistidine	HMDB0000001
	D-Tryptophan	HMDB0013609	Phenylalanine	L-Phenylalanine	HMDB0000159
	L-Tyrosine	HMDB0000158	Tryptophan	L-Tryptophan	HMDB0000929
	D-tyrosine		t-Methylhistidine	3-Methylhistidine	HMDB0000479
Methionine Oxidation	Methionine sulfoxide	HMDB0002005
	L-methionine (S)-S-oxide
	L-methionine (R)-S-oxide
	D-methionine S-oxide
	L-Methionine	HMDB0000696
	D-methionine
Serotonin Synthesis	L-Tryptophan	HMDB0000929
	D-Tryptophan	HMDB0013609
	Serotonin	HMDB0000259

Metabolomic features as described by the Biocrates AbsoluteIDQ® p180 kit or NMR bin annotations (via Chenomx NMR Suite 8.6 Professional); the values in this column correspond to variables in our analysis which were predicted by the chemical exposures.

HMDB Common Names and HMDB IDs corresponding to the metabolomic features as described by the two platforms; the manufacturers of the platforms provide materials to link the metabolomic features as described by the respective platforms to corresponding HMDB Common Names and HDMB IDs, the latter of which were used in pathway analyses.