Practical considerations for rapid and quantitative NMR-based metabolomics

Frans A.A. Mulder; Leonardo Tenori; Cristina Licari; Claudio Luchinat

doi:10.1016/j.jmr.2023.107462

Practical considerations for rapid and quantitative NMR-based metabolomics

Frans A.A. Mulder^*, Leonardo Tenori, Cristina Licari, Claudio Luchinat^*

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

7 Citations (Scopus)

Abstract

NMR is a key technology for metabolomics because of its robustness and reproducibility. Herein we discuss practical considerations that extend the utility of NMR spectroscopy. First, the long T₁ spin relaxation times of small molecules limits high-throughput data acquisition because most experimental time is lost while waiting for signal recovery. In principle, the addition of a small amount of commercially-available paramagnetic gadolinium chelate allows cost-effective and efficient high-throughput mixture analysis with correct concentration determination. However, idle time caused by slow temperature regulation during sample exchanges, poses a next constraint. We show how, with proper care, NMR sample scanning times can be reduced additionally by a factor of two. Lastly, we describe how equidistant bucketing is a simple and fast procedure for metabolomic fingerprinting. The combination of these advancements help to make NMR metabolomics more versatile than it is today.

Original language	English
Article number	107462
Journal	Journal of Magnetic Resonance
Volume	352
Number of pages	10
ISSN	1090-7807
DOIs	https://doi.org/10.1016/j.jmr.2023.107462
Publication status	Published - Jul 2023
Externally published	Yes

Keywords

bucketing
Metabolomics
NMR data acquisition
paramagnetic NMR
Temperature stabilization

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10.1016/j.jmr.2023.107462

Cite this

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title = "Practical considerations for rapid and quantitative NMR-based metabolomics",

abstract = "NMR is a key technology for metabolomics because of its robustness and reproducibility. Herein we discuss practical considerations that extend the utility of NMR spectroscopy. First, the long T1 spin relaxation times of small molecules limits high-throughput data acquisition because most experimental time is lost while waiting for signal recovery. In principle, the addition of a small amount of commercially-available paramagnetic gadolinium chelate allows cost-effective and efficient high-throughput mixture analysis with correct concentration determination. However, idle time caused by slow temperature regulation during sample exchanges, poses a next constraint. We show how, with proper care, NMR sample scanning times can be reduced additionally by a factor of two. Lastly, we describe how equidistant bucketing is a simple and fast procedure for metabolomic fingerprinting. The combination of these advancements help to make NMR metabolomics more versatile than it is today.",

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author = "Mulder, {Frans A.A.} and Leonardo Tenori and Cristina Licari and Claudio Luchinat",

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doi = "10.1016/j.jmr.2023.107462",

language = "English",

volume = "352",

journal = "Journal of Magnetic Resonance",

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T1 - Practical considerations for rapid and quantitative NMR-based metabolomics

AU - Mulder, Frans A.A.

AU - Tenori, Leonardo

AU - Licari, Cristina

AU - Luchinat, Claudio

PY - 2023/7

Y1 - 2023/7

N2 - NMR is a key technology for metabolomics because of its robustness and reproducibility. Herein we discuss practical considerations that extend the utility of NMR spectroscopy. First, the long T1 spin relaxation times of small molecules limits high-throughput data acquisition because most experimental time is lost while waiting for signal recovery. In principle, the addition of a small amount of commercially-available paramagnetic gadolinium chelate allows cost-effective and efficient high-throughput mixture analysis with correct concentration determination. However, idle time caused by slow temperature regulation during sample exchanges, poses a next constraint. We show how, with proper care, NMR sample scanning times can be reduced additionally by a factor of two. Lastly, we describe how equidistant bucketing is a simple and fast procedure for metabolomic fingerprinting. The combination of these advancements help to make NMR metabolomics more versatile than it is today.

AB - NMR is a key technology for metabolomics because of its robustness and reproducibility. Herein we discuss practical considerations that extend the utility of NMR spectroscopy. First, the long T1 spin relaxation times of small molecules limits high-throughput data acquisition because most experimental time is lost while waiting for signal recovery. In principle, the addition of a small amount of commercially-available paramagnetic gadolinium chelate allows cost-effective and efficient high-throughput mixture analysis with correct concentration determination. However, idle time caused by slow temperature regulation during sample exchanges, poses a next constraint. We show how, with proper care, NMR sample scanning times can be reduced additionally by a factor of two. Lastly, we describe how equidistant bucketing is a simple and fast procedure for metabolomic fingerprinting. The combination of these advancements help to make NMR metabolomics more versatile than it is today.

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KW - Metabolomics

KW - NMR data acquisition

KW - paramagnetic NMR

KW - Temperature stabilization

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DO - 10.1016/j.jmr.2023.107462

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VL - 352

JO - Journal of Magnetic Resonance

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Practical considerations for rapid and quantitative NMR-based metabolomics

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Keywords

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