Perspective: use and reuse of NMR-based metabolomics data: what works and what remains challenging.

BACKGROUND: The National Cancer Institute issued a Request for Information (RFI; NOT-CA-23-007) in October 2022, soliciting input on using and reusing metabolomics data. This RFI aimed to gather input on best practices for metabolomics data storage, management, and use/reuse. AIM OF REVIEW: The nuclear magnetic resonance (NMR) Interest Group within the Metabolomics Association of North America (MANA) prepared a set of recommendations regarding the deposition, archiving, use, and reuse of NMR-based and, to a lesser extent, mass spectrometry (MS)-based metabolomics datasets. These recommendations were built on the collective experiences of metabolomics researchers within MANA who are generating, handling, and analyzing diverse metabolomics datasets spanning experimental (sample handling and preparation, NMR/MS metabolomics data acquisition, processing, and spectral analyses) to computational (automation of spectral processing, univariate and multivariate statistical analysis, metabolite prediction and identification, multi-omics data integration, etc.) studies. KEY SCIENTIFIC CONCEPTS OF REVIEW: We provide a synopsis of our collective view regarding the use and reuse of metabolomics data and articulate several recommendations regarding best practices, which are aimed at encouraging researchers to strengthen efforts toward maximizing the utility of metabolomics data, multi-omics data integration, and enhancing the overall scientific impact of metabolomics studies.

Advances in Microbial NMR Metabolomics.

Confidently, nuclear magnetic resonance (NMR) is the most informative technique in analytical chemistry and its use as an analytical platform in metabolomics is well proven. This chapter aims to present NMR as a viable tool for microbial metabolomics discussing its fundamental aspects and applications in metabolomics using some chosen examples.

Drugged Drivers Blood Concentrations in England and Wales Prior to the Introduction of Per Se Limits.

This report details the blood concentration of drugs found in motorists suspected of driving under the influence of drugs from 2010 to 2012 in England and Wales. This study was carried out as new legislation has come into place, setting fixed blood concentration limits for drugs in motorists. These include a cannabis (Δ9-THC) blood concentration of 2 µg/L, amphetamine 250 µg/L, benzoylecgonine (BZE) 50 µg/L, cocaine 10 µg/L, 6-monoacetylmorphine 5 µg/L, morphine 80 µg/L, diazepam 550 µg/L and methadone 500 µg/L. Samples were screened for opiates, methadone, benzodiazepines, cannabinoids, cocaine, amphetamines and methamphetamine. Cannabinoids were the most prevalent drug group (29.7%) followed by benzodiazepines (22.7%), opiates (18.8%), cocaine (16.3%), amphetamine (7%) and methadone (5.6%). The analytical results are compared with the new per se limits to give a reference of drug concentrations prior to this legislation coming into effect. Our studies show that 64.9% of the cannabis samples, 59.1% of the cocaine samples and 94.6% of the BZE samples would be above the new per se limits set under Section 5a of the Road Traffic Act. In contrast, the medicinal drugs such as benzodiazepines and opiates (morphine) were predominantly detected at concentrations below the new per se limit. Given its medical applications, amphetamines appear to have been grouped with the medicinal type drugs, with our data showing that 25.2% of the amphetamine positive samples would exceed the new specified limit. These data show that samples containing medicinal and prescription drugs are likely to be detected below the new legal limits, while illicit drugs were typically found at concentrations above the new specified limits.