NMR and Metabolomics

Abstract

Metabolomics is one of the most attractive whilst still developing field of omics sciences, studying metabolites and the alterations of their levels. As an approach, metabolomics has the potential to identify using high‐throughput analytical precision statistically significant alterations, covering a broad spectrum of metabolic processes. What metabolomics can offer are qualitative and quantitative information, incorporating the consideration of more variables in analytical procedures. Measuring of metabolites and metabolic profiling provide an instant ‘snapshot’ which permits the follow up of the dynamics of complex biological systems and their mechanisms under physiological or abnormal conditions. Nuclear magnetic resonance (NMR) provides an excellent technique for profiling the biological fluids and is especially adept at characterising complex solutions. Advances in biochemical data obtained from NMR spectra allow us to observe the metabolome in a very accurate manner and thus estimate the complex index of biochemical processes, determining the health status of an organism. To date, metabolomics profiling is a powerful approach for examining disease‐related metabolic changes and is highly effective in the identification of new biomarkers. Key Concepts NMR is a novel, noninvasive, fast, accurate and reproducible bioanalytical method for metabolites identification and quantification in biological samples. Simple 1 H 1D NMR spectra are exploited for the definition of the physiological healthy status of organism's metabolism, based on a specific spectral pattern. NMR experiments selection depends on the biological fluid of interest. Metabolites identification and quantification and their role in a metabolomic experiment. The advantages of metabolic profiling and its utility in a potential diagnostic model. Monitoring of an individual's metabolic responses through the examination of its spectral fingerprint along specific time points. Significant alterations in metabolites concentrations are meaningful to exact interactions of pathways, perturbations and metabolite–metabolite correlations. Computational tools and global repositories in service of metabolomic data. Multivariate analysis techniques and their implementation in the field of NMR metabolomics. NMR metabolomics in clinical research, the intervention of the field and the impact in accessing unknown biological phenomena.

Three-Dimensional Cell Metabolomics Deciphers the Anti-Angiogenic Properties of the Radioprotectant Amifostine

“…Data processing and statistical analysis: For both LC-MS-based [29] and NMRbased [30,31] approaches, an untargeted analytical approach was employed, and, hence, univariate as well as multivariate statistical methods were applied coupled to both unsupervised and supervised methods. Multiple data comparisons were performed as follows to shed light on amifostine's 3D cell anti-angiogenesis metabolome: (a) antiangiogenesis profiling upon deferoxamine stimulation (amifostine_deferoxamine, n = 14 vs. sunitinib_deferoxamine, n = 14), (b) anti-angiogenesis profiling upon VEGF-A stimulation (amifostine_VEGF-A, n = 14 vs. sunitinib_VEGF-A, n = 14), (c) drug-specific anti-angiogenesis profiling (amifostine_deferoxamine_VEGF-A, n = 28 vs. sunitinib_ deferoxamine_VEGF-A, n = 28), and (d) pathway-specific anti-angiogenesis profiling (amifostine_sunitinib_deferoxamine, n = 28 vs. amifostine_sunitinib_ VEGF-A, n = 28).…”

Nontargeted 1H NMR fingerprinting and multivariate statistical analysis for traceability of Greek PDO Vostizza currants

“…Statistical analysis of currants’ 1 H NMR data was performed following previously described NMR metabolomics’ methodology (Chasapi et al., 2019). PCA ( R 2 X (cum) = 85.3% and Q 2 (cum) = 63.3%) was selected to obtain an initial overview of the samples’ distribution and a satisfying clustering was achieved based on 56.3% of the total data variance (Figure 3).…”

NMR-Based Metabolomics in Differential Diagnosis of Chronic Kidney Disease (CKD) Subtypes

“…The samples remained in the probe for at least 3 min, for temperature stabilization at 300K, before each measurement. For each urine sample, one-dimensional 1 H NMR NOESY presat experiment with "presaturation" routine for water suppression (with 64 number of scans, 2 sec relaxation delay and 100ms mixing time) and one-dimensional 1 H NMR Carr-Purcell-Meiboom-Gill (CPMG) with water presaturation (with 32 number of scans, 4 sec relaxation delay, total spin echo delay: 0.3 ms and loop for T2 filter 126) and a two-dimensional (2D) experiment 1 H J-resolved were performed (using 4 number of scans per 128 increments for F1 (spin-spin coupling constant axis) and 12.3 K data points for F2 (chemical shift axis) [38,39].…”