Introduction to NMR and Its Application in Metabolite Structure Determination

Huang, Xiaohua; Powers, Robert; Tymiak, Adrienne A.; Espina, Robert; Roongta, Vikram

doi:10.1002/9780470191699.ch12

Cited by 6 publications

(6 citation statements)

References 51 publications

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“…A peculiarity of metabolomics is providing the functional readout of the phenotype from a single analysis run of a biofluid sample (urine, plasma, serum, saliva, cerebrospinal fluid) by exploiting the resolving power of instrumental techniques such as nuclear magnetic resonance (NMR) and mass spectrometry (MS), also in a high-throughput fashion [ 139 ]. Metabolite identification and quantification is powered by growing databases of molecular spectra, both in the free and commercial domain, e.g., HMDB [ 141 ], BMRB [ 142 ], SDBS [ 143 ], CHENOMX [ 144 ], BBIOREFCODE [ 145 ], and MetaboBASE [ 146 ], while the discovery of new small molecule biomarkers is possible thanks to the structure elucidation ability offered by multidimensional NMR [ 147 , 148 ] in combination with MS [ 149 , 150 , 151 ]. Metabolic profiles of different cohorts allow for the discrimination of pathologic state, comparison of treatment outcome and risk stratification, even in the absence of prior knowledge of relevant biomarkers as in untargeted metabolomics [ 152 ].…”

Section: Metabolite Biomarkersmentioning

confidence: 99%

Soft Tissue Sarcoma: An Insight on Biomarkers at Molecular, Metabolic and Cellular Level

Pillozzi

Bernini

Palchetti

et al. 2021

Cancers

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Soft tissue sarcomas (STSs) are a heterogeneous group of rare tumors. Although constituting only 1% of all human malignancies, STSs represent the second most common type of solid tumors in children and adolescents and comprise an important group of secondary malignancies. Over 100 histologic subtypes have been characterized to date (occurring predominantly in the trunk, extremity, and retroperitoneum), and many more are being discovered due to molecular profiling. STS mortality remains high, despite adjuvant chemotherapy. New prognostic stratification markers are needed to help identify patients at risk of recurrence and possibly apply more intensive or novel treatments. Recent scientific advancements have enabled a more precise molecular characterization of sarcoma subtypes and revealed novel therapeutic targets and prognostic/predictive biomarkers. This review aims at providing a comprehensive overview of the most relevant cellular, molecular and metabolic biomarkers for STS, and highlight advances in STS-related biomarker research.

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Section: Metabolite Biomarkersmentioning

confidence: 99%

Soft Tissue Sarcoma: An Insight on Biomarkers at Molecular, Metabolic and Cellular Level

Pillozzi

Bernini

Palchetti

et al. 2021

Cancers

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“…As soon as the eluted peaks reach the NMR detection device, the HPLC pump must be halted until the NMR signals are gathered. The primary disadvantage of this mode may be its dependence on separations resolved for retention times longer than 2 min [ 71 ]. In loop-storage mode, the HPLC detector outlet must be directly connected to the sample storage loops.…”

Section: Techniques For Separation and Chemical Characterization Of E...mentioning

confidence: 99%

Advances in Natural Product Extraction Techniques, Electrospun Fiber Fabrication, and the Integration of Experimental Design: A Comprehensive Review

et al. 2023

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The present review explores the growing interest in the techniques employed for extracting natural products. It emphasizes the limitations of conventional extraction methods and introduces superior non-conventional alternatives, particularly ultrasound-assisted extraction. Characterization and quantification of bioactive constituents through chromatography coupled with spectroscopy are recommended, while the importance of method development and validation for biomarker quantification is underscored. At present, electrospun fibers provide a versatile platform for incorporating bioactive extracts and have extensive potential in diverse fields due to their unique structural and functional characteristics. Thus, the review also highlights the fabrication of electrospun fibers containing bioactive extracts. The preparation of biologically active extracts under optimal conditions, including the selection of safe solvents and cost-effective equipment, holds promising potential in the pharmaceutical, food, and cosmetic industries. Integration of experimental design into extraction procedures and formulation development is essential for the efficient production of health products. The review explores potential applications of encapsulating natural product extracts in electrospun fibers, such as wound healing, antibacterial activity, and antioxidant properties, while acknowledging the need for further exploration and optimization in this field. The findings discussed in this review are anticipated to serve as a valuable resource for the processing industry, enabling the utilization of affordable and environmentally friendly, natural, and raw materials.

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“…The major advantage of time-slice mode is that, it can be used when the separation is poor, for example, in identifying two analytes having closer retention times. Generally, the major disadvantage of stop-flow mode may be it is dependent for separations resolved >2 min retention time [19].…”

Section: Stop-flow Modementioning

confidence: 99%

“…Several research groups have been used LC-SPE-NMR mode in natural products identification for instance; Lambert and his coworkers reported ten new isoflavonoids in addition to the seven previously reported constituents from the roots of Smirnowia iranica (S. iranica) and two compounds are described in Figure 6 as an illustrative example to show the practicability of this mode [21]. Even though, the loop/cartridge storage mode avoids the consumption of expensive deuterated solvents throughout the experiment, there might be sample decomposition/alteration during storage and also it requires additional special pumping equipment to elute samples from the temporary storage [19]. Based on the current and future needs of the end-user, literature survey as well as in our opinion; LC-SPE-NMR mode will still have put strong emphasis due to its cost effectiveness by avoiding consumption of expensive deuterated solvents throughout the experiment.…”

Section: Loop/cartridge Storage Modementioning

confidence: 99%

LC-NMR for Natural Products Analysis: A Journey from an Academic Curiosity to a Robust Analytical Tool

Gebretsadik¹,

Linert²,

Thomas³

et al. 2019

Sci

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LC–NMR combines the advantage of the outstanding separation power of liquid chromatography (LC) and the superior structural elucidating capability of nuclear magnetic resonance (NMR). NMR has proved that it is a standout detector for LC by providing maximum structural information about plant originated extracts particularly in its isolating ability of isomeric (same molecular formula) and/or isobaric (same molecular weight) compounds as compared to other detectors. The present review provides an overview of the LC–NMR developmental trends and its application in natural products analysis. The different LC–NMR operational modes are described, as well as how technical improvements assist in establishing this powerful technique as an important analytical tool in the analysis of complex plant-derived compounds. On-flow, stop-flow and loop-storage modes, as well as the new offline mode LC–SPE–NMR and capLC-NMR configurations that avoid the ingestion of expensive deuterated solvents throughout the experiment are mentioned. Utilization of cryogenic probe and microprobe technologies which are the other important promising approaches for guaranteeing the sensitivity issues are also described. Concluding remarks and future outlooks are also discussed.

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Introduction to NMR and Its Application in Metabolite Structure Determination

Cited by 6 publications

References 51 publications

Soft Tissue Sarcoma: An Insight on Biomarkers at Molecular, Metabolic and Cellular Level

Soft Tissue Sarcoma: An Insight on Biomarkers at Molecular, Metabolic and Cellular Level

Advances in Natural Product Extraction Techniques, Electrospun Fiber Fabrication, and the Integration of Experimental Design: A Comprehensive Review

LC-NMR for Natural Products Analysis: A Journey from an Academic Curiosity to a Robust Analytical Tool

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