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. 2020 Apr 11;9(4):1092. doi: 10.3390/jcm9041092

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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(plasma): Loading vs. variable importance for the projection (VIP; volcano plot) for PLS-DA models constructed from plasma samples. Median loading and VIP were calculated for each metabolite using 4277 best models (BMs) (i.e., AUROC in validation sets (AUROCva) (≥ 0.95). Only the most important metabolites, that is, those with VIP ≥ 1, have been labeled. Positive/negative loadings indicate increased/decreased metabolite concentrations during in-crisis compared to out-of-crisis phases. The main features of the metabolomic signature included relatively increased level of hexoses (H1), phenylalanine (Phe), and valeryl-carnitine (C5) during the crisis. On the other hand, the following metabolites were relatively decreased during the crisis: free carnitine (C0) and octadecanoyl-carnitine (C18); 12 amino acids including asparagine (Asn), glutamine (Gln), glycine (Gly), citrulline (Cit), alanine (Ala), proline (Pro), threonine (Thr), arginine (Arg), lysine (Lys), serine (Ser), methionine (Met), and ornithine (Orn); 6 biogenic amines including asymmetric dimethylarginine, symmetric dimethylarginine, and their sum (ADMA, SDMA, and total DMA, respectively), serotonin (Serotonin), 3,4-dihydroxyphenylalanine (DOPA), and cis-4-hydroxyproline (c4-OH-Pro); 5 lysophosphatidylcholines; 12 diacyl phosphatidylcholines (PC aa) and 22 alkyl-acyl phosphatidylcholines (PC ae); and 1 hydroxy sphingomyelin with an acyl chain of 22 carbons and 2 unsaturated bonds (SM.OH.22.2). Color code for metabolite bubbles: hexose: gray; amino acids: green; biogenic amines: light green; (acyl) carnitines: brown; lysophosphatidylcholines with less than 22 carbons on their acyl group: light blue; lysophosphatidylcholine with more than 22 carbons on its acyl group: dark blue; phosphatidylcholine: orange; hydroxy-sphingomyelin: yellow. For phosphatidylcholines, the sum of the length of the two acyl or acyl-alkyl groups is noted after the “C” and is followed by the number of double bonds. The same notation is used for representing the length and the number of double bonds in the acyl chain of lysophosphatidylcholines. VOC: vaso-occlusive crisis.