Supporting Information

Simultaneous acquisition of three NMR spectra in a single experiment for rapid resonance assignments in metabolomics

Shivanand M Pudakalakatti,1,2 Abhinav Dubey1,3 and Hanudatta S. Atreya1,*

1NMR Research Centre, 2Solid State and Structural Chemistry Unit, 3IISc Mathematics Initiative, Indian Institute of Science, Bangalore-560012, India

Figure S1: The simulated variation in intensity of CH, CH2 and CH3 peaks as a function of the different values of the delay period ‘τ1’ in multiplicity edition block (See Figure 3 of main text) using the relation cosn(2πJτ1) (where J=130 Hz, n=3 for CH3, J=135 Hz and n=2 for CH2 and J=140 Hz and n=2 for CH; τ1= 1/6J, 1/8J ...1/2J, 1/J).

Figure S2: The distribution of S/N observed across the three spectra

Figure S3: Assignments of metabolites mapped onto the dual receiver 2D HETCOR spectrum

Table S1: Assignment of Metabolites obtained using the Dual receiver experiments

Metabolite / Hα / Hβ2/ Hβ3 / Hγ2
Hγ12/ Hγ13 / Hδ2/ Hδ3 / Hε2/ Hε3
ALA / 3.61 / 1.31
ARG / 3.62 / 1.79 / 1.59 / 3.08
ASN / 3.77 / 2.97
CYS / 3.68 / 3.18
GLN / 3.57
HIS / 3.90
ILE / 3.61 / 1.82 / 0.85,
1.31 / 0.78
LEU / 3.8 / 1.78 / 1.75 / 0.83
0.88
LYS / 4.0 / 1.74 / 1.32 / 1.56 / 2.86
MET / 3.84 / 2.02 1.98 / 2.48 / 1.97
PHE / 3.86 / 3.16 3.00
PRO / 3.97 / 2.12 1.89 / 1.85 / 3.26
SER / 3.80 / 3.66
THR / 4.09 / 3.65 / 1.17
TRP / 3.88 / 3.32 3.15
TYR / 3.83 / 2.96 3.12
VAL / 3.56 / 1.97 / 0.91
LACTATE / 4.18 / 1.13
PYRUVATE / 2.39
TAURINE / 3.63 / 3.79
Cα / Cβ / Cγ1 / Cγ2 / Cδ / Cε
ALA / 53.3 / 18.9
ARG / 56.7 / 30.3 / 27.4 / 43.3
ASN / 55.3 / 37.8
CYS / 59.2
GLN / 56.2
HIS / 57.8
ILE / 62.3 / 38.7 / 27.2 / 17.5 / 13.9
LEU / 55 / 42.8 / 29 / 24.3
LYS / 54.1 / 29.7 / 21.2 / 26.2 / 38.8
MET / 57.3 / 32.4 / 31.64 / 16.71
PHE / 58.9 / 39.2
PRO / 64.0 / 31.8 / 26.6 / 49.3
SER / 59.2 / 62.9
THR / 63.4 / 68.6 / 22.2
TRP / 56.4 / 29.2
TYR / 58.8 / 39.2
VAL / 63.4 / 32 / 20.7
LACTATE / 68.1 / 19.8
PYRUVATE / 29.1
TAURINE / 48.8 / 37.0
H1 / H2 / H3 / H4 / H5 / H6α, H6β
Glucose / 4.51 / 5.1 / 3.32 / 3.12 / 3.26 / 3.39, 3.69
C1 / C2 / C3 / C4 / C5 / C6
Glucose / 98.5 / 95 / 77.9 / 77.7 / 72.4 / 74.2

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