IMDA — NMR Study Report
Study ID: IMS_100003
Project ID: IMP_100003
Printed: 16 Sep 2026
Project
Project IDIMP_100003
TitleNMR based metabolomics studies on human saliva from oral cancer patients and individuals that abuse tobacco
Uploaded byNeel Sarovar
Research AreaBiological Sciences
Funding SourceDBT and ICGEB
ContributorsDBT and ICGEB
DescriptionBackground: Oral squamous cell carcinoma (OSCC) contribute about 95% of head and neck cancer with increasing prevalence in recent times. This type of cancer has been widely attributed to tobacco and alcohol. Early diagnosis increases the survival rate thus biomarker might be germane in its management. Metabolic profiling has the potential to understand the molecular mechanism of carcinogenesis and help to demystify the potential biomarkers for the early diagnosis of OSCC because metabolites are most informative proxies of the biochemical activity of an organism. Saliva metabolic profiling of OSCC and tobacco user were sought, using nuclear magnetic resonance (NMR) spectroscopy. Methods: We reported metabolic profiling of saliva from OSCC (n = 22), tobacco users (n = 21) and healthy control (n = 21) based on 1H NMR with multivariate, univariate, Chemometrics, cluster analyses (PCA, PLS-DA, OPLS-DA, ANOVA, T-test, fold change and heatmap). While perturbed metabolic pathways due to OSCC was also elucidated. Results: Both PLS-DA and OPLS-DA validated models showed adequate discrimination in OSCC as compared with tobacco user and healthy control. A total of 44 endogenous discriminating/distinguishing metabolites (FDR and p < 0.05) were identified, 19, 12 were upregulated and downregulated respectively while 8 were upregulated in tobacco user and 5 upregulated in healthy control. More so, some metabolites were dysregulated in OSCC vs. healthy control, OSCC vs. tobacco user and tobacco user vs., healthy control. Consequently, these perturbed metabolites revealed disturbance in glycolysis, TCA, fatty acid metabolism, amino acids and choline metabolism, which were correlated with the occurrence and development of OSCC. Conclusion: There is distinct saliva metabolite perturbation in OSCC and tobacco user, these results suggested that the metabolic profiling of OSCC has great potential in detecting this disease and helping to understand its underlying metabolic mechanisms. Saliva might be a good bio-fluid for NMR metabolomics as reported in this study.
Study
Study IDIMS_100003
TitleNMR analysis of the human saliva metabolic profiling distinguishes oral cancer patients from tobacco user
Uploaded byNeel Sarovar
Study TypeNuclear Magnetic Resonance (NMR)
Data TypeUntargeted
KeywordsOral squamous cell carcinoma, Metabolic profiling, 1H NMR
Release DateJuly 2, 2025
IEC/IBSC No.IEC/SJH/VMMC/PROJECT/JULY-2016/611, ICGEB/IEC/2017/03 and ICGEB/IEC/2018/01
Publicationhttps://doi.org/10.1039/D5MO00058K
SummaryBackground: Oral squamous cell carcinoma (OSCC) contribute about 95% of head and neck cancer with increasing prevalence in recent times. This type of cancer has been widely attributed to tobacco and alcohol. Early diagnosis increases the survival rate thus biomarker might be germane in its management. Metabolic profiling has the potential to understand the molecular mechanism of carcinogenesis and help to demystify the potential biomarkers for the early diagnosis of OSCC because metabolites are most informative proxies of the biochemical activity of an organism. Saliva metabolic profiling of OSCC and tobacco user were sought, using nuclear magnetic resonance (NMR) spectroscopy. Methods: We reported metabolic profiling of saliva from OSCC (n = 22), tobacco users (n = 21) and healthy control (n = 21) based on 1H NMR with multivariate, univariate, Chemometrics, cluster analyses (PCA, PLS-DA, OPLS-DA, ANOVA, T-test, fold change and heatmap). While perturbed metabolic pathways due to OSCC was also elucidated. Results: Both PLS-DA and OPLS-DA validated models showed adequate discrimination in OSCC as compared with tobacco user and healthy control. A total of 44 endogenous discriminating/distinguishing metabolites (FDR and p &lt; 0.05) were identified, 19, 12 were upregulated and downregulated respectively while 8 were upregulated in tobacco user and 5 upregulated in healthy control. More so, some metabolites were dysregulated in OSCC vs. healthy control, OSCC vs. tobacco user and tobacco user vs., healthy control. Consequently, these perturbed metabolites revealed disturbance in glycolysis, TCA, fatty acid metabolism, amino acids and choline metabolism, which were correlated with the occurrence and development of OSCC. Conclusion: There is distinct saliva metabolite perturbation in OSCC and tobacco user, these results suggested that the metabolic profiling of OSCC has great potential in detecting this disease and helping to understand its underlying metabolic mechanisms. Saliva might be a good bio-fluid for NMR metabolomics as reported in this study.
Sample  (Total: 64)
# Sample ID Sample Name Organism Source Sample Type Experimental Condition Gender Age Replicates Storage Files/Sample
1 IMSM_100002 C1 Homo sapiens Saliva Healthy NA NA NA NA
2 IMSM_100003 C2 Homo sapiens Saliva Healthy NA NA NA NA
3 IMSM_100004 C3 Homo sapiens Saliva Healthy NA NA NA NA
4 IMSM_100005 C4 Homo sapiens Saliva Healthy NA NA NA NA
5 IMSM_100006 C5 Homo sapiens Saliva Healthy NA NA NA NA
6 IMSM_100007 C6 Homo sapiens Saliva Healthy NA NA NA NA
7 IMSM_100008 C7 Homo sapiens Saliva Healthy NA NA NA NA
8 IMSM_100009 C8 Homo sapiens Saliva Healthy NA NA NA NA
9 IMSM_100010 C9 Homo sapiens Saliva Healthy NA NA NA NA
10 IMSM_100011 C10 Homo sapiens Saliva Healthy NA NA NA NA
11 IMSM_100012 C11 Homo sapiens Saliva Healthy NA NA NA NA
12 IMSM_100013 C12 Homo sapiens Saliva Healthy NA NA NA NA
13 IMSM_100014 C13 Homo sapiens Saliva Healthy NA NA NA NA
14 IMSM_100015 C14 Homo sapiens Saliva Healthy NA NA NA NA
15 IMSM_100016 C15 Homo sapiens Saliva Healthy NA NA NA NA
16 IMSM_100017 C16 Homo sapiens Saliva Healthy NA NA NA NA
17 IMSM_100018 C17 Homo sapiens Saliva Healthy NA NA NA NA
18 IMSM_100019 C18 Homo sapiens Saliva Healthy NA NA NA NA
19 IMSM_100020 C19 Homo sapiens Saliva Healthy NA NA NA NA
20 IMSM_100021 C20 Homo sapiens Saliva Healthy NA NA NA NA
21 IMSM_100022 C21 Homo sapiens Saliva Healthy NA NA NA NA
22 IMSM_100023 OC1 Homo sapiens Saliva Diseased NA NA NA NA
23 IMSM_100024 OC2 Homo sapiens Saliva Diseased NA NA NA NA
24 IMSM_100025 OC3 Homo sapiens Saliva Diseased NA NA NA NA
25 IMSM_100026 OC4 Homo sapiens Saliva Diseased NA NA NA NA
26 IMSM_100027 OC5 Homo sapiens Saliva Diseased NA NA NA NA
27 IMSM_100028 OC6 Homo sapiens Saliva Diseased NA NA NA NA
28 IMSM_100029 OC7 Homo sapiens Saliva Diseased NA NA NA NA
29 IMSM_100030 OC8 Homo sapiens Saliva Diseased NA NA NA NA
30 IMSM_100031 OC9 Homo sapiens Saliva Diseased NA NA NA NA
31 IMSM_100032 OC10 Homo sapiens Saliva Diseased NA NA NA NA
32 IMSM_100033 OC11 Homo sapiens Saliva Diseased NA NA NA NA
33 IMSM_100034 OC12 Homo sapiens Saliva Diseased NA NA NA NA
34 IMSM_100035 OC13 Homo sapiens Saliva Diseased NA NA NA NA
35 IMSM_100036 OC14 Homo sapiens Saliva Diseased NA NA NA NA
36 IMSM_100037 OC15 Homo sapiens Saliva Diseased NA NA NA NA
37 IMSM_100038 OC16 Homo sapiens Saliva Diseased NA NA NA NA
38 IMSM_100039 OC17 Homo sapiens Saliva Diseased NA NA NA NA
39 IMSM_100040 OC18 Homo sapiens Saliva Diseased NA NA NA NA
40 IMSM_100041 OC19 Homo sapiens Saliva Diseased NA NA NA NA
41 IMSM_100042 OC20 Homo sapiens Saliva Diseased NA NA NA NA
42 IMSM_100043 OC21 Homo sapiens Saliva Diseased NA NA NA NA
43 IMSM_100044 OC22 Homo sapiens Saliva Diseased NA NA NA NA
44 IMSM_100045 T1 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
45 IMSM_100046 T2 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
46 IMSM_100047 T3 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
47 IMSM_100048 T4 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
48 IMSM_100049 T5 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
49 IMSM_100050 T6 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
50 IMSM_100051 T7 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
51 IMSM_100052 T8 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
52 IMSM_100053 T9 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
53 IMSM_100054 T10 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
54 IMSM_100055 T11 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
55 IMSM_100056 T12 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
56 IMSM_100057 T13 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
57 IMSM_100058 T14 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
58 IMSM_100059 T15 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
59 IMSM_100060 T16 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
60 IMSM_100061 T17 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
61 IMSM_100062 T18 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
62 IMSM_100063 T19 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
63 IMSM_100064 T20 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
64 IMSM_100065 T21 Homo sapiens Saliva Healthy_Tobacco abuser NA NA NA NA
Nuclear Magnetic Resonance Experiments
# NMR Exp ID Sample Name / ID Reference Standard Instrument Name Instrument Type Experiment Type Frequency (MHz) Probe Probe Temp. Solvent Tube Size Software Used
1 IME_100011 C9 / IMSM_100010 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 13 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
2 IME_100012 C10 / IMSM_100011 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 14 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
3 IME_100013 C11 / IMSM_100012 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 15 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
4 IME_100003 C1 / IMSM_100002 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 5 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
5 IME_100004 C2 / IMSM_100003 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 6 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
6 IME_100005 C3 / IMSM_100004 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 7 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
7 IME_100006 C4 / IMSM_100005 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 8 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
8 IME_100007 C5 / IMSM_100006 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 9 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
9 IME_100008 C6 / IMSM_100007 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 10 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
10 IME_100009 C7 / IMSM_100008 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 11 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
11 IME_100010 C8 / IMSM_100009 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 12 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
12 IME_100014 C12 / IMSM_100013 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 16 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
13 IME_100015 C13 / IMSM_100014 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 17 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
14 IME_100016 C14 / IMSM_100015 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 18 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
15 IME_100017 C15 / IMSM_100016 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 19 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
16 IME_100018 C16 / IMSM_100017 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 20 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
17 IME_100019 C17 / IMSM_100018 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 21 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
18 IME_100020 C18 / IMSM_100019 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 22 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
19 IME_100021 C19 / IMSM_100020 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 23 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
20 IME_100022 C20 / IMSM_100021 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 24 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
21 IME_100023 C21 / IMSM_100022 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 25 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
22 IME_100024 OC1 / IMSM_100023 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 26 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
23 IME_100025 OC2 / IMSM_100024 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 27 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
24 IME_100026 OC3 / IMSM_100025 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 28 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
25 IME_100027 OC4 / IMSM_100026 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 29 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
26 IME_100028 OC5 / IMSM_100027 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 30 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
27 IME_100029 OC6 / IMSM_100028 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 31 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
28 IME_100030 OC7 / IMSM_100029 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 32 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
29 IME_100031 OC8 / IMSM_100030 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 33 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
30 IME_100032 OC9 / IMSM_100031 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 34 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
31 IME_100033 OC10 / IMSM_100032 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 35 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
32 IME_100034 OC11 / IMSM_100033 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 36 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
33 IME_100035 OC12 / IMSM_100034 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 37 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
34 IME_100036 OC13 / IMSM_100035 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 38 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
35 IME_100037 OC14 / IMSM_100036 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 39 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
36 IME_100038 OC15 / IMSM_100037 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 40 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
37 IME_100039 OC16 / IMSM_100038 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 41 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
38 IME_100040 OC17 / IMSM_100039 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 42 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
39 IME_100041 OC18 / IMSM_100040 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 43 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
40 IME_100042 OC19 / IMSM_100041 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 44 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
41 IME_100043 OC20 / IMSM_100042 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 45 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
42 IME_100044 OC21 / IMSM_100043 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 46 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
43 IME_100045 OC22 / IMSM_100044 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 47 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
44 IME_100046 T1 / IMSM_100045 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 48 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
45 IME_100047 T2 / IMSM_100046 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 49 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
46 IME_100048 T3 / IMSM_100047 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 50 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
47 IME_100049 T4 / IMSM_100048 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 51 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
48 IME_100050 T5 / IMSM_100049 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 52 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
49 IME_100051 T6 / IMSM_100050 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 53 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
50 IME_100052 T7 / IMSM_100051 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 54 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
51 IME_100053 T8 / IMSM_100052 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 55 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
52 IME_100054 T9 / IMSM_100053 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 56 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
53 IME_100055 T10 / IMSM_100054 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 57 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
54 IME_100056 T11 / IMSM_100055 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 58 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
55 IME_100057 T12 / IMSM_100056 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 59 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
56 IME_100058 T13 / IMSM_100057 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 60 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
57 IME_100059 T14 / IMSM_100058 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 61 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
58 IME_100060 T15 / IMSM_100059 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 62 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
59 IME_100061 T16 / IMSM_100060 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 63 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
60 IME_100062 T17 / IMSM_100061 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 64 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
61 IME_100063 T18 / IMSM_100062 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 65 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
62 IME_100064 T19 / IMSM_100063 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 66 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
63 IME_100065 T20 / IMSM_100064 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 67 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
64 IME_100066 T21 / IMSM_100065 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS). Bruker Avance III 500MHz Solution NMR 1D 1H 500MHz 68 mm triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient 298K D2O 5mm TopSpin
Author List

No authors listed.

File Details
# FTP Run ID NMR Exp ID NMR Data File
1 IMR_100022 IME_100023 C21.zip
2 IMR_100023 IME_100024 OC1.zip
3 IMR_100024 IME_100025 OC2.zip
4 IMR_100025 IME_100026 OC3.zip
5 IMR_100026 IME_100027 OC4.zip
6 IMR_100027 IME_100028 OC5.zip
7 IMR_100028 IME_100029 OC6.zip
8 IMR_100029 IME_100030 OC7.zip
9 IMR_100030 IME_100031 OC8.zip
10 IMR_100031 IME_100032 OC9.zip
11 IMR_100032 IME_100033 OC10.zip
12 IMR_100033 IME_100034 OC11.zip
13 IMR_100034 IME_100035 OC12.zip
14 IMR_100035 IME_100036 OC13.zip
15 IMR_100036 IME_100037 OC14.zip
16 IMR_100037 IME_100038 OC15.zip
17 IMR_100038 IME_100039 OC16.zip
18 IMR_100039 IME_100040 OC17.zip
19 IMR_100040 IME_100041 OC18.zip
20 IMR_100041 IME_100042 OC19.zip
21 IMR_100042 IME_100043 OC20.zip
22 IMR_100043 IME_100044 OC21.zip
23 IMR_100044 IME_100045 OC22.zip
24 IMR_100045 IME_100046 T1.zip
25 IMR_100046 IME_100047 T2.zip
26 IMR_100047 IME_100048 T3.zip
27 IMR_100048 IME_100049 T4.zip
28 IMR_100049 IME_100050 T5.zip
29 IMR_100050 IME_100051 T6.zip
30 IMR_100051 IME_100052 T7.zip
31 IMR_100052 IME_100053 T8.zip
32 IMR_100053 IME_100054 T9.zip
33 IMR_100054 IME_100055 T10.zip
34 IMR_100055 IME_100056 T11.zip
35 IMR_100056 IME_100057 T12.zip
36 IMR_100057 IME_100058 T13.zip
37 IMR_100058 IME_100059 T14.zip
38 IMR_100059 IME_100060 T15.zip
39 IMR_100060 IME_100061 T16.zip
40 IMR_100061 IME_100062 T17.zip
41 IMR_100062 IME_100063 T18.zip
42 IMR_100063 IME_100064 T19.zip
43 IMR_100064 IME_100065 T20.zip
44 IMR_100065 IME_100066 T21.zip
45 IMR_100014 IME_100015 C13.zip
46 IMR_100015 IME_100016 C14.zip
47 IMR_100016 IME_100017 C15.zip
48 IMR_100017 IME_100018 C16.zip
49 IMR_100018 IME_100019 C17.zip
50 IMR_100019 IME_100020 C18.zip
51 IMR_100020 IME_100021 C19.zip
52 IMR_100021 IME_100022 C20.zip
53 IMR_100002 IME_100003 C1.zip
54 IMR_100003 IME_100004 C2.zip
55 IMR_100004 IME_100005 C3.zip
56 IMR_100005 IME_100006 C4.zip
57 IMR_100006 IME_100007 C5.zip
58 IMR_100007 IME_100008 C6.zip
59 IMR_100008 IME_100009 C7.zip
60 IMR_100009 IME_100010 C8.zip
61 IMR_100010 IME_100011 C9.zip
62 IMR_100011 IME_100012 C10.zip
63 IMR_100012 IME_100013 C11.zip
64 IMR_100013 IME_100014 C12.zip
IMDA — Indian Metabolomics Data Archive  |  ibdc.rcb.res.in Study: IMS_100003  |  Project: IMP_100003