Table 4.

Top metabolites by PLS-DA class separation for the 6 distinct ARDS samples vs. all other 23 edema samples

Metabolite	Super Pathway	Subpathway	PLS-DA VIP Score	Wilcoxon P	Mean 6 Metabolic ARDS	Mean 23 Other	Fold Change
5-Dodecenoate (12:1n7)	Lipid	Medium-chain fatty acid	2.3	4 × 10−6	12.5	0.9	13.5
3-Hydroxyoctanoate	Lipid	Fatty acid, monohydroxy	2.2	0.0002	9.8	0.9	10.9
Caprate (10:0)	Lipid	Medium-chain fatty acid	2.1	2 × 10−5	6.0	1.1	5.7
Hexadecane-dioate	Lipid	Fatty acid, dicarboxylate	2.1	4 × 10−6	11.3	1.1	9.9
Imidazole lactate	Amino Acid	Histidine metabolism	2.1	1.7 × 10−5	6.3	1.0	6.6
Glycochenodeoxy-cholate	Lipid	Primary bile acid metabolism	2.1	4.2 × 10−6	113.2	2.0	57.5
Octadecanedioate	Lipid	Fatty acid, dicarboxylate	2.1	1.7 × 10−5	7.4	1.1	6.8
3-Hydroxylaurate	Lipid	Fatty acid, monohydroxy	2.1	4.2 × 10−6	16.6	1.0	17.4
Docosatrienoate (22:3n3)	Lipid	Polyunsaturated fatty acid (n3 and n6)	2.1	0.0002	1.8	0.5	3.5
Ribitol	Carbohydrate	Pentose metabolism	2.1	0.0011	8.2	0.9	9.1
2-Hydroxy-3-methylvalerate	Amino acid	Leucine, isoleucine, and valine metabolism	2.0	1.7 × 10−5	5.0	0.8	6.0
16-Hydroxypalmitate	Lipid	Fatty acid, monohydroxy	2.0	4.2 × 10−6	4.4	1.1	4.0
Phenyllactate (PLA)	Amino acid	Phenylalanine and tyrosine metabolism	2.0	5 × 10−5	10.4	1.0	10.2
Tauroursodeoxy-cholate	Lipid	Secondary bile acid metabolism	2.0	9.5 × 10−5	1.7	0.2	8.4
Taurochenodeoxy-cholate	Lipid	Primary bile acid metabolism	2.0	0.0003	59.0	2.1	27.6
3-Hydroxy-decanoate	Lipid	Fatty acid, monohydroxy	2.0	4.2 × 10−6	12.5	1.0	13.1
10-Undecenoate (11:1n1)	Lipid	Medium-chain fatty acid	2.0	1.7 × 10−5	6.9	1.0	6.8
Myristoleate (14:1n5)	Lipid	Long-chain fatty acid	2.0	4.2 × 10−6	6.2	0.9	7.1

PLS-DA, partial least squares discriminant analysis; VIP, variable importance in projection.