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. Author manuscript; available in PMC: 2017 Dec 5.
Published in final edited form as: J Proteome Res. 2016 Aug 23;15(9):3432–3440. doi: 10.1021/acs.jproteome.6b00234

Figure 2.

Figure 2

(a) 1D 1H NMR water blank spectra from cotton wool (red spectrum) and diaper blanks (green spectrum). Key: 1, isobutyl alcohol (δ 0.88 −CH3); 2, propylene glycol (δ 1.14 −CH3, 3.43 −CH2, 3.53 −CH2, 3.87 −CH); 3, tert-butanol (δ 1.25 −CH3); 4, acetate (δ 1.92 −CH3); 5, N,N-dimethylacetamide (δ 2.1 −CH3, δ 2.9 −CH3, δ 3.1 −CH3); 6, acetone (δ 2.23 −CH3); 7. acrylic acid (δ 5.76 – CH, 6.02 −CH, 6.11 −CH); 8, unknown metabolite (δ 6.02); 9, formate (δ 8.46 −CH); 10, ethylene glycol (δ 3.7 −CH); 11, propionate (δ 2.19 −CH2, 1.06 −CH3). (b) 2D COSY 1H NMR spectra, dotted line depicting propylene glycol (δ 1.14 −CH3, 3.43 −CH2, 3.87 −CH). (c) 1D 1H NMR partial urine spectra (δ 1.85–2.75) from cotton wool that was subjected to freeze–thaw cycles: (i) urine extracted from cotton wool and then subjected to one freeze thaw cycle; (ii) urine extracted from cotton wool after one freeze thaw cycle; (iii) urine extracted from cotton wool and acquired immediately; and (iv) control blank urine. Key: 1, acetate (δ 1.92 −CH3); 2, acetone (δ 2.23 −CH3); 3, citrate (δ 2.55 −CH2, δ 2.66 −CH2); 4, dimethylamine (δ 2.72 −CH3).