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Figure 1. Single-pulse 1D ¹H NMR spectrum of a human salivary supernatant specimen. (a-c) Expanded 0.80-2.50, 2.55-4.20, and 6.85-8.50 ppm regions, respectively, of the 600.13-MHz single-pulse ¹H NMR spectrum of a human salivary supernatant specimen (pH value 6.78). A typical spectrum is shown. Abbreviations: A, acetate-CH₃; Ala I, alanine-CH₃; Bu I, β-hydroxybutyrate -CH₃ group protons; Bu II, III, and IV, β-hydroxybutyrate β, β^', and protons, respectively (ABX coupling system); iso-But I and II, iso-butyrate-CH₃ and -CH group protons, respectively; n-But I, II, and III, n-butyrate , β, and protons, respectively; Chol, choline-N⁺(CH₃)₃; DMeN, dimethylamine-CH₃; Eth I and II, ethanol-CH₃ and -CH₂ group protons, respectively; Form, formate-H; Gly, glycine-CH₂; His I and II, histidine ABX β protons; His III and IV, histidine imidazole ring protons; Lac I and II, lactate-CH₃ and -CH protons, respectively; Leu I, II, III, and IV, leucine , , β, and protons, respectively; MeGu, methylguanidine-CH₃; MeN, methylamine-CH₃; Meth, methanol-CH₃; N-Ac, spectral region for acetamido methyl groups of N-acetyl sugars; Phe I and II, phenylalanine ABX β protons; Phe III, phenylalanine ABX proton; Phe IV, V, and VI, phenylalanine aromatic ring protons; Prop I and II, propionate-CH₃ and -CH₂ group protons, respectively; Pyr, pyruvate-CH₃; Sar I and II, sarcosine-CH₃ and -CH₂ group protons, respectively; Suc, succinate-CH₂; TMAO, trimethylamine oxide ON(CH₃)₃; TMeN, trimethylamine-CH₃; Tyr I and II, tyrosine ABX β protons; Tyr III, tyrosine ABX proton; Tyr IV and V, tyrosine aromatic ring protons; and Val I and II, n-valerate and protons, respectively. Assignments of ¹H NMR resonances to methylguanidine, sarcosine, n-valerate, and N-acetylsugars are tentative in this instance.

J DENT RES, Vol. 81, No. 6, 422-427 (2002)
DOI: 10.1177/154405910208100613

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