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. 2021 Mar 31;6(14):9910–9919. doi: 10.1021/acsomega.1c00691

Table 4. Comparative Results of Identifying a Group of Compounds with RIs of 1514–1590 According to the Mass Spectrum–Distribution Ratio and Mass Spectrum–RI Criteria (Trimethylnaphthalene Distribution Ratio 1.21 and Methylethylnaphthalene 1.5, EST RI 1571).

linear RI Kp identification by mass spectrum and partition coefficient the result of automatic identification by mass spectrum (>70%) and RI (±30)
1514 1.20 trimethylnaphthalene not identified
1521 1.20 trimethylnaphthalene 5,9-methano-5H-benzocycloheptene, 8-bromo-8,9-dihydro-
1528 1.54 methylethylnaphthalene 5,9-methano-5H-benzocycloheptene, 8-bromo-8,9-dihydro-
1535 1.21 trimethylnaphthalene 5,9-methano-5H-benzocycloheptene, 8-bromo-8,9-dihydro-
1544 1.24 trimethylnaphthalene naphthalene, 2,3,6-trimethyl-
1550 1.19 trimethylnaphthalene naphthalene, 2,3,6-trimethyl-
1567 1.21 trimethylnaphthalene naphthalene, 2,3,6-trimethyl-
1571 1.24 trimethylnaphthalene naphthalene, 2,3,6-trimethyl-
1585 1.23 trimethylnaphthalene naphthalene, 2,3,6-trimethyl-
1590 1.51 methylethylnaphthalene naphthalene, 2,3,6-trimethyl-