Editorial

2 pages, 171 KiB

Open AccessEditorial

by Miriam Pérez-Trujillo and Toby J. Athersuch

Molecules 2021, 26(11), 3283; https://doi.org/10.3390/molecules26113283 - 29 May 2021

Cited by 3 | Viewed by 2559

Nuclear magnetic resonance (NMR) spectroscopy remains one of the core analytical platforms for metabolomics, providing complementary chemical information to others, such as mass spectrometry, and offering particular advantages in some areas of research on account of its inherent robustness, reproducibility, and phenomenal dynamic [...] Read more.

Nuclear magnetic resonance (NMR) spectroscopy remains one of the core analytical platforms for metabolomics, providing complementary chemical information to others, such as mass spectrometry, and offering particular advantages in some areas of research on account of its inherent robustness, reproducibility, and phenomenal dynamic range [...] Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

Research

Jump to: Editorial, Review

17 pages, 1595 KiB

Open AccessArticle

Monitoring Methylmalonic Aciduria by NMR Urinomics

by Alina Nicolescu, Daniela Blanita, Chiril Boiciuc, Victoria Hlistun, Mihaela Cristea, Dorina Rotaru, Ludmila Pinzari, Ana Oglinda, Adela Stamati, Isabela Tarcomnicu, Andreea Tutulan-Cunita, Danae Stambouli, Sergiu Gladun, Ninel Revenco, Natalia Uşurelu and Calin Deleanu

Molecules 2020, 25(22), 5312; https://doi.org/10.3390/molecules25225312 - 14 Nov 2020

Cited by 7 | Viewed by 2278

Abstract

The paper reports on monitoring methylmalonic aciduria (MMA)-specific and non-specific metabolites via NMR urinomics. Five patients have been monitored over periods of time; things involved were diet, medication and occasional episodes of failing to comply with prescribed diets. An extended dataset of targeted [...] Read more.

The paper reports on monitoring methylmalonic aciduria (MMA)-specific and non-specific metabolites via NMR urinomics. Five patients have been monitored over periods of time; things involved were diet, medication and occasional episodes of failing to comply with prescribed diets. An extended dataset of targeted metabolites is presented, and correlations with the type of MMA are underlined. A survey of previous NMR studies on MMA is also presented. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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13 pages, 2596 KiB

Open AccessCommunication

PSYCHE—A Valuable Experiment in Plant NMR-Metabolomics

by Pauline Stark, Caroline Zab, Andrea Porzel, Katrin Franke, Paride Rizzo and Ludger A. Wessjohann

Molecules 2020, 25(21), 5125; https://doi.org/10.3390/molecules25215125 - 04 Nov 2020

Cited by 9 | Viewed by 2784

Abstract

¹H-NMR is a very reproducible spectroscopic method and, therefore, a powerful tool for the metabolomic analysis of biological samples. However, due to the high complexity of natural samples, such as plant extracts, the evaluation of spectra is difficult because of signal overlap. [...] Read more.

¹H-NMR is a very reproducible spectroscopic method and, therefore, a powerful tool for the metabolomic analysis of biological samples. However, due to the high complexity of natural samples, such as plant extracts, the evaluation of spectra is difficult because of signal overlap. The new NMR “Pure Shift” methods improve spectral resolution by suppressing homonuclear coupling and turning multiplets into singlets. The PSYCHE (Pure Shift yielded by Chirp excitation) and the Zangger–Sterk pulse sequence were tested. The parameters of the more suitable PSYCHE experiment were optimized, and the extracts of 21 Hypericum species were measured. Different evaluation criteria were used to compare the suitability of the PSYCHE experiment with conventional ¹H-NMR. The relationship between the integral of a signal and the related bin value established by linear regression demonstrates an equal representation of the integrals in binned PSYCHE spectra compared to conventional ¹H-NMR. Using multivariate data analysis based on both techniques reveals comparable results. The obtained data demonstrate that Pure Shift spectra can support the evaluation of conventional ¹H-NMR experiments. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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11 pages, 1123 KiB

Open AccessArticle

A Nuclear Magnetic Resonance (NMR) Platform for Real-Time Metabolic Monitoring of Bioprocesses

by Ninad Mehendale, Felix Jenne, Chandrakant Joshi, Swati Sharma, Shyam Kumar Masakapalli and Neil MacKinnon

Molecules 2020, 25(20), 4675; https://doi.org/10.3390/molecules25204675 - 13 Oct 2020

Cited by 12 | Viewed by 4209

Abstract

We present a Nuclear Magnetic Resonance (NMR) compatible platform for the automated real-time monitoring of biochemical reactions using a flow shuttling configuration. This platform requires a working sample volume of ∼11 mL and it can circulate samples with a flow rate of 28 [...] Read more.

We present a Nuclear Magnetic Resonance (NMR) compatible platform for the automated real-time monitoring of biochemical reactions using a flow shuttling configuration. This platform requires a working sample volume of ∼11 mL and it can circulate samples with a flow rate of 28 mL/min, which makes it suitable to be used for real-time monitoring of biochemical reactions. Another advantage of the proposed low-cost platform is the high spectral resolution. As a proof of concept, we acquire

^{1}

H NMR spectra of waste orange peel, bioprocessed using Trichoderma reesei fungus, and demonstrate the real-time measurement capability of the platform. The measurement is performed over more than 60 h, with a spectrum acquired every 7 min, such that over 510 data points are collected without user intervention. The designed system offers high resolution, automation, low user intervention, and, therefore, time-efficient measurement per sample. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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12 pages, 620 KiB

Open AccessArticle

³¹P-NMR Metabolomics Revealed Species-Specific Use of Phosphorous in Trees of a French Guiana Rainforest

by Albert Gargallo-Garriga, Jordi Sardans, Joan Llusià, Guille Peguero, Dolores Asensio, Romà Ogaya, Ifigenia Urbina, Leandro Van Langenhove, Lore T. Verryckt, Elodie A. Courtois, Clément Stahl, Oriol Grau, Otmar Urban, Ivan A. Janssens, Pau Nolis, Miriam Pérez-Trujillo, Teodor Parella and Josep Peñuelas

Molecules 2020, 25(17), 3960; https://doi.org/10.3390/molecules25173960 - 31 Aug 2020

Cited by 7 | Viewed by 3154

Abstract

Productivity of tropical lowland moist forests is often limited by availability and functional allocation of phosphorus (P) that drives competition among tree species and becomes a key factor in determining forestall community diversity. We used non-target ³¹P-NMR metabolic profiling to study the [...] Read more.

Productivity of tropical lowland moist forests is often limited by availability and functional allocation of phosphorus (P) that drives competition among tree species and becomes a key factor in determining forestall community diversity. We used non-target ³¹P-NMR metabolic profiling to study the foliar P-metabolism of trees of a French Guiana rainforest. The objective was to test the hypotheses that P-use is species-specific, and that species diversity relates to species P-use and concentrations of P-containing compounds, including inorganic phosphates, orthophosphate monoesters and diesters, phosphonates and organic polyphosphates. We found that tree species explained the 59% of variance in ³¹P-NMR metabolite profiling of leaves. A principal component analysis showed that tree species were separated along PC 1 and PC 2 of detected P-containing compounds, which represented a continuum going from high concentrations of metabolites related to non-active P and P-storage, low total P concentrations and high N:P ratios, to high concentrations of P-containing metabolites related to energy and anabolic metabolism, high total P concentrations and low N:P ratios. These results highlight the species-specific use of P and the existence of species-specific P-use niches that are driven by the distinct species-specific position in a continuum in the P-allocation from P-storage compounds to P-containing molecules related to energy and anabolic metabolism. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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14 pages, 2147 KiB

Open AccessArticle

Characteristic Metabolic Changes of the Crust from Dry-Aged Beef Using 2D NMR Spectroscopy

by Hyun Cheol Kim, Ki Ho Baek, Yoon-Joo Ko, Hyun Jung Lee, Dong-Gyun Yim and Cheorun Jo

Molecules 2020, 25(13), 3087; https://doi.org/10.3390/molecules25133087 - 07 Jul 2020

Cited by 28 | Viewed by 3451

Abstract

Two-dimensional quantitative nuclear magnetic resonance (2D qNMR)-based metabolomics was performed to understand characteristic metabolic profiles in different aging regimes (crust from dry-aged beef, inner edible flesh of dry-aged beef, and wet-aged beef striploin) over 4 weeks. Samples were extracted using 0.6 M perchlorate [...] Read more.

Two-dimensional quantitative nuclear magnetic resonance (2D qNMR)-based metabolomics was performed to understand characteristic metabolic profiles in different aging regimes (crust from dry-aged beef, inner edible flesh of dry-aged beef, and wet-aged beef striploin) over 4 weeks. Samples were extracted using 0.6 M perchlorate to acquire polar metabolites. Partial least squares-discriminant analysis showed a good cumulative explained variation (R² = 0.967) and predictive ability (Q² = 0.935). Metabolites of crust and aged beef (dry- and wet-aged beef) were separated in the first week and showed a completely different aspect in the second week via NMR-based multivariable analyses. Moreover, NMR-based multivariable analyses could be used to distinguish the method, degree, and doneness of beef aging. Among them, the crust showed more unique metabolic changes that accelerated proteolysis (total free amino acids and biogenic amines) and inosine 5′-monophosphate depletion than dry-aged beef and generated specific microbial catabolites (3-indoxyl sulfate) and γ-aminobutyric acid (GABA), while asparagine, glutamine, tryptophan, and glucose in the crust were maintained or decreased. Compared to the crust, dry-aged beef showed similar patterns of biogenic amines, as well as bioactive compounds and GABA, without a decrease in free amino acids and glucose. Based on these results, the crust allows the inner dry-aged beef to be aged similarly to wet-aged beef without microbial effects. Thus, 2D qNMR-based metabolomic techniques could provide complementary information about biochemical factors for beef aging. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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Review

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33 pages, 3713 KiB

Open AccessFeature PaperReview

Quantitative NMR-Based Biomedical Metabolomics: Current Status and Applications

by Alexandra A. Crook and Robert Powers

Molecules 2020, 25(21), 5128; https://doi.org/10.3390/molecules25215128 - 04 Nov 2020

Cited by 78 | Viewed by 9131

Abstract

Nuclear Magnetic Resonance (NMR) spectroscopy is a quantitative analytical tool commonly utilized for metabolomics analysis. Quantitative NMR (qNMR) is a field of NMR spectroscopy dedicated to the measurement of analytes through signal intensity and its linear relationship with analyte concentration. Metabolomics-based NMR exploits [...] Read more.

Nuclear Magnetic Resonance (NMR) spectroscopy is a quantitative analytical tool commonly utilized for metabolomics analysis. Quantitative NMR (qNMR) is a field of NMR spectroscopy dedicated to the measurement of analytes through signal intensity and its linear relationship with analyte concentration. Metabolomics-based NMR exploits this quantitative relationship to identify and measure biomarkers within complex biological samples such as serum, plasma, and urine. In this review of quantitative NMR-based metabolomics, the advancements and limitations of current techniques for metabolite quantification will be evaluated as well as the applications of qNMR in biomedical metabolomics. While qNMR is limited by sensitivity and dynamic range, the simple method development, minimal sample derivatization, and the simultaneous qualitative and quantitative information provide a unique landscape for biomedical metabolomics, which is not available to other techniques. Furthermore, the non-destructive nature of NMR-based metabolomics allows for multidimensional analysis of biomarkers that facilitates unambiguous assignment and quantification of metabolites in complex biofluids. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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23 pages, 2151 KiB

Open AccessReview

NMR Metabolomics Applied on the Discrimination of Variables Influencing Tomato (Solanum lycopersicum)

by Ana Cristina Abreu and Ignacio Fernández

Molecules 2020, 25(16), 3738; https://doi.org/10.3390/molecules25163738 - 16 Aug 2020

Cited by 20 | Viewed by 4411

Abstract

Tomato composition and nutritional value are attracting increasing attention and interest from both consumers and producers. The interest in enhancing fruits’ quality with respect to beneficious nutrients and flavor/aroma components is based not only in their economic added value but also in their [...] Read more.

Tomato composition and nutritional value are attracting increasing attention and interest from both consumers and producers. The interest in enhancing fruits’ quality with respect to beneficious nutrients and flavor/aroma components is based not only in their economic added value but also in their implications involving organoleptic and healthy properties and has generated considerable research interest among nutraceutical and horticultural industries. The present article reviews up to March 2020 some of the most relevant studies based on the application of NMR coupled to multivariate statistical analysis that have addressed the investigation on tomato (Solanum lycopersicum). Specifically, the NMR untargeted technique in the agri-food sector can generate comprehensive data on metabolic networks and is paving the way towards the understanding of variables affecting tomato crops and composition such as origin, variety, salt-water irrigation, cultivation techniques, stage of development, among many others. Such knowledge is helpful to improve fruit quality through cultural practices that divert the metabolism towards the desired pathways and, probably more importantly, drives further efforts towards the differentiation of those crops developed under controlled and desired agronomical conditions. Full article

(This article belongs to the Special Issue NMR-Based Metabolomics)

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