Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

López, Juan M.; Leyva, Vanessa; Maruenda, Helena

doi:10.3791/62719

Cited by 3 publications

(2 citation statements)

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“…Its role could be defined as the extension of traditional phytochemical investigation following the identification of biomarkers that can be statistically correlated to bioactivity changes but also as an attempt to understand complex plant mechanisms as a part of systems biology [ 1 ]. In several studies, metabolomics has been helpful in the fingerprinting of species, genotypes or ecotypes for taxonomic or biochemical (gene discovery) purposes [ 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 ]. For example, the PCA analysis of 1 H NMR metabolite fingerprinting was used to discriminate five Verbascum species.…”

Section: Introductionmentioning

confidence: 99%

Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia

Sofrenić

Anđelković

Gođevac

et al. 2023

Plants

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Chemotaxonomy presents various challenges that need to be overcome in order to obtain valid and reliable results. Individual genetic and environmental variations can give a false picture and lead to wrong conclusions. Applying a holistic approach, based on multivariate data analysis, these challenges can be overcome. Thus, a metabolomics approach has to be optimized depending on the subject of research. We used 1H NMR-based metabolomics as a potential chemotaxonomic tool on the selected Euphorbia species growing wild in Serbia. Principal components analysis (PCA), soft independent modeling by class analogy (SIMCA) and Orthogonal Projections to Latent Structures Discriminant Analysis (OPLS-DA) were used to analyze obtained NMR data in order to reveal chemotaxonomic biomarkers. The standard protocol for plant metabolomics was optimized aiming to extract more specific metabolites, which are characteristic for the Euphorbia genus. The obtained models were validated, which revealed that variables unique for each species were associated with certain classes of molecules according to literature data. In E. salicifolia, acacetin-7-O-glycoside (not found before in the species) was detected, and the structure of the aglycone part was solved based on 2D NMR data. In the presented paper, we have shown that metabolomics can be successfully used in Euphorbia chemotaxonomy.

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Section: Introductionmentioning

confidence: 99%

Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia

Sofrenić

Anđelković

Gođevac

et al. 2023

Plants

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“…They have shown over the last years a great potential for improving the resolution of 1 H spectra recorded on biological samples, which has led to an easier identification of metabolites, whose spectral signature was hidden in crowded regions of standard spectra. Pure shift NMR has proved to provide data that are fully suitable for the statistical analysis performed in metabolomics studies due to the better separation of metabolite signals. − Recently, we have shown that it is possible to combine pure shift methods with water suppression techniques and obtain high-quality data, which has broadened their range of applications to challenging but highly interesting aqueous samples, such as extracellular media in cancer studies . Despite the lower sensitivity of state-of-the-art pure shift experiments, it is nowadays possible to acquire pure shift data on biofluids in an amount of time (∼1 to 5 h) that is compatible with metabolomics studies.…”

Section: Introductionmentioning

confidence: 99%

Absolute Metabolite Quantification Using Pure Shift NMR: Toward Quantitative Metabolic Profiling of Aqueous Biological Samples

et al. 2022

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Accurate quantification of metabolites by nuclear magnetic resonance (NMR) is of prime importance in the field of health sciences for understanding the metabolic pathways of the investigated system, to address the mechanisms of action of diseases, and improving their diagnosis, treatment, and prognosis. Unfortunately, the absolute quantitative analysis of complex samples is still limited by sensitivity and resolution issues that are intrinsic to this technique. Ultrahigh-resolution pure shift methods have especially shown to be suitable for interpreting mixtures of metabolites in biological samples. Here, we introduce a robust analytical protocol based on the use of a pure shift library of calibration reference spectra to fit the fingerprint of each metabolite of interest and determine its concentration. The approach based on the SAPPHIRE pulse sequence enhanced with a block for solvent suppression has been validated through the results of a series of model mixtures, exhibiting excellent trueness (slope values in the range of 0.93–1.02) and linearity (R 2 > 0.996) in a total time (a few hours) that is fully compatible with metabolomics studies. Furthermore, we have successfully applied our method to determine the absolute metabolite concentrations in a lymphoma extracellular medium, which improves metabolomic protocols reported to date by providing a quantitative and highly resolved vision of metabolic processes at play.

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NMR-based plant metabolomics protocols: a step-by-step guide

Ocampos,

de Souza,

Ribeiro

et al. 2024

Front. Nat. Prod.

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Metabolomics is one of the “omics” sciences that can reveal the metabolic phenotype of organisms. This capability makes it a valuable tool for plant investigation, as plants present a vast chemical diversity. From the analytical point of view, two main techniques are frequently used in metabolomics and are often complementary: Mass spectrometry (MS) and Nuclear Magnetic Resonance (NMR) spectroscopy. Here, we describe NMR and its applications in plant metabolomics. We start by contextualizing the research field to then explore study design, sample collection, sample preparation, NMR data acquisition, and data analysis, showing the key features for achieving quality and relevant results. Within these topics, the most common databases used for plant metabolites identification and assignments are listed, as these help to shorten the laborious task of metabolomics investigation of natural products. Concerning NMR parameters, we discuss the key pulse sequences, recommend acquisition parameters, and examine the data each sequence can provide. Similarly, we delve into data analysis, highlighting the most commonly used chemometric methods and how to achieve high-quality results. Therefore, this review aims to provide a comprehensive guide for NMR-based metabolomics analysis of plants.

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Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Cited by 3 publications

References 0 publications

Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia

Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia

Absolute Metabolite Quantification Using Pure Shift NMR: Toward Quantitative Metabolic Profiling of Aqueous Biological Samples

NMR-based plant metabolomics protocols: a step-by-step guide

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