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. Author manuscript; available in PMC: 2019 May 12.
Published in final edited form as: J Chromatogr B Analyt Technol Biomed Life Sci. 2018 Aug 29;1096:208–213. doi: 10.1016/j.jchromb.2018.08.032

Table 3.

Putatively-identified molecules that discriminate serotype 14 from serotypes 6B, 15, 18C, 19F, 9V and 23F.

Putative Peak Identification Retention Index (RI)1 Retention Time 2
(Seconds)		 Average MS
Similarity4 		Log2(Serotype 14/Other
Serotypes)
Experimental2 Literature3
2,3-Pentanedione 736 NA 1.0 920 graphic file with name nihms-1018664-t0005.jpg
Benzaldehyde 1030 1036 1.3 839
2-methylbutanal 703 NA 0.8 860
3-hydroxybutan-2-one 779 NA 1.6 840
Cyclic hydrocarbon compound 736 NA 1.1 <800
2-methylpropanal 779 NA 0.8 903

NA: not applicable because no RI available.

a

Retention indices of target analytes compared to values reported in the literature are used to further confirm putative peak identifications.

b

Retention index of each analyte was calculated based on its first dimension retention time with respect to alkane standards.

c

Retention index of pure analytical standards were extrapolated from values reported in the literature [35].

d

Average MS similarity was calculated by ChromaTOF software by comparing the mass spectra of each analyte to the mass spectra of compounds in the NIST 2011 library. Similarity scores are out of 1000.