Table 1 Compounds annotated based on the VIPs from the PLS-DA models.
RT | SARS-CoV-2 positive-patient | Annotation IUPAC name (common name) | NIST ID. % (MSI level) | RI (Match %) | MW | MF | Class compound | Biochemical function | VIPs position |
|---|---|---|---|---|---|---|---|---|---|
10.81 | Lower | Undecanal | 81 (2)* | 97 | 170.2 | C11H22O | Aliphatic aldehyde | Human odor/ possible oxidation product of lipids in skin | 8 |
17.74 | Lower | Methyl (Z)-hexadec-9-enoate (Methyl palmitoleate) | 99 (2)* | 98 | 254.2 | C17H32O2 | Methyl ester of MUFA | Product of lipid metabolism; has been associated with anti-inflammatory processes | 1 |
18.33 | Higher | Hexadecanoic acid (palmitic acid) | 99 (2)* | 97 | 256.2 | C16H32O2 | SFA | Major component of cell membranes; associated with inflammatory responses | 11 |
19.71 | Higher | Methyl (Z)-octadec-9-enoate (Methyl oleate) | 99 (2)* | 98 | 282.3 | C19H36O2 | Methyl ester of MUFA | Derived from oleic acid; involved in metabolic regulation and inflammation signaling | 20 |
25.49 | Lower | Squalene | 99 (2)* | 97 | 410.73 | C30H50 | PTH | Precursor of cholesterol and other steroids; major component of human sebum | 3 |
25.88 | Lower | Methyl hexacosanoate (Methyl cerotate) | 91 (2)* | 99 | 368.63 | C27H54O2 | Methyl ester of SFA | Structural lipid in waxes and skin; contributes to skin barrier function | 5 |
