. 2016 Jun 7;4:e2104. doi: 10.7717/peerj.2104

Table 1. Table of chemical shifts and splitting patterns for metabolites identified by NMR.

List of identified metabolites from the hydrophilic layer, with their corresponding CHEBID, chemical shifts (ppm) and splitting patterns (s, singlet; d, doublet; t, triplet; q, quartet; m, multiplet; dd, doublet of doublets; ddd, doublet of doublet of doublets; bs, broad singlet; bd, broad doublet; bt, broad triplet) used in the Chenomx analysis of the ¹H spectra. The labels 1–21 are for those metabolites that exhibited a significant difference (adjusted p-values ≤0.01) between at least two cell types in either their “effective” NMR metabolite fraction, $x_{m e t a b o l i t e}^{C e l l t y p e}$ in Eq. (2), or their glutamate normalized signal, $ξ_{α, g l u t a m a t e}^{C e l l t y p e}$ in Eq. (3).

Metabolite [CHEBI ID]	¹H chemical shifts (ppm) and multiplicity
Acetate [15366]	1.90(s)
Alanine, 1 [16977]	1.47(d), 3.77(q)
Beta-alanine, 2 [16958]	2.54(t), 3.16(t)
Arginine [16467]	1.64(m), 1.72(m), 1.88(m), 1.92(m), 3.42(t), 3.75(t)
AXP [15422, 16027, 16761]	4.22(m), 4.29(m), 4.39(m), 4.57(t), 4.8(m), 6.14(d), 8.26(s), 8.52(bs)
Aspartate, 3 [17053]	2.67(dd)^a
Choline, 4 [15354]	3.19(s), 3.51(m), 4.06(m)
Choline alfoscerate, 5 [16870]	2.14(s), 3.22(bs), 3.75(m), 4.54(m)
Citrate [30769]	2.51(d)^a, 2.68(d)^a
Creatine, 6 [16919]	3.02(s), 3.92(s)
Creatine phosphate, 7 [17287]	3.03(s), 3.94(s)
Formate [30751]	8.44(s)
Fumarate, 8 [18012]	6.51(s)
Glutamate [16015]	2.04(dddd), 2.12(dddd), 2.31(ddd)^a, 2.36(ddd)^a, 3.74(dd)
Glutamine, 9[18050]	2.10(m), 2.14(m), 2.42(m), 2.47(m), 3.76(t)
Glutathione [16856]	2.14(m), 2.17(m), 2.53(m), 2.57(m), 2.93(dd)^a, 2.97(dd)^a, 3.75(dd)^a, 3.77(dd)^a, 3.79(dd)^a, 4.55(bt)
Glycine [15428]	3.55(s)
Isocitrate [151]	3.02(s), 3.94(s)
Isoleucine [17191]	0.93(t), 0.99(d), 1.25(m), 1.46(m), 1.97(m), 3.66(d)
Lactate, 10 [422]	1.32(d), 4.10(q)
Leucine, 11 [15603]	0.94(d), 0.96(d), 1.67(m), 1.70(m), 1.73(m), 3.70(m)
Malate [6650]	2.35(dd), 2.66(dd), 4.29(bd)
Myo-inositol, 12 [17268]	3.26(t), 3.52(dd), 3.61(dd)^a, 4.05(t)
N-acetylaspartate, 13 [21547]	2.00(s), 2.48(dd), 2.68(dd), 4.38(ddd)
N-acetylcysteine, 14 [28939]	2.07(s), 2.90(dd)^a, 2.93(dd)^a, 4.37(m)
N-acetyY^c [17533]	1.91(m), 2.03(s), 2.10(m), 2.30(m), 2.33(m), 4.15(m)
[NADZ]^d [15846, 16908]	8.165(s), 8.41(s), 9.33(s)
[NADPZ]^d [16474, 18009]	8.14(s), 8.41(s), 9.29(s)
Phenylalanine, 15 [17295]	3.11(dd), 3.37(dd), 3.98(dd), 7.31(d)^a, 7.36(m), 7.41(m)
Phosphocholine, 16 [18132]	3.21(bs), 3.58(m), 4.15(m)
Proline, 17 [17203]	1.98(m), 2.03(m), 2.06(m), 2.34(m), 3.33(m), 3.41(m), 4.12(dd)
Pyruvate [32816]	2.36(s)
Succinate [15741]	2.39(s)
Taurine, 18 [15891]	3.25(t), 3.41(dd)
Tyrosine, 19 [17895]	3.04(dd), 3.18(dd), 3.93(dd), 6.88(d)^a, 7.18(d)^a
UDP-X^b, 20[17200, 18066, 18307]	3.44(t), 3.53(td), 3.76(t), 3.78(dd), 3.86(m), 3.89(m), 4.19(ddd)^a, 4.24(ddd)^a, 4.27(m), 4.36(m), 4.37(m), 5.59(dd), 5.96(d), 5.98(bd), 7.94(d)
Valine, 21 [16414]	0.98(d), 1.03(d), 2.26(hd), 3.60(d)
DSS	0.00(s), 0.63(m), 1.76(m), 2.91(m)

Notes.

Multiplet with second-order couplings.

For UDP-X can be UDP-galactose, UDP-glucose, or UDP-glucoranate.

For N-acetylY, the resonances used in the analysis stand for N-acetylglutamate, N-acetylglycine, and/or (and most likely) N-acetylglutamine.

Only the listed resonances were used in the analysis of [NADZ] {[NADH] and/or [NAD⁺]}, and [NADPZ] {[NADPH] and/or [NADP⁺]}.