Abstract
Nuclear magnetic resonance (NMR) metabolomics is currently popular enough to attract both specialized and non-specialized NMR groups involving both analytical trained personnel and newcomers, including undergraduate students. Recent interlaboratory studies performed by established NMR metabolomics groups demonstrated high reproducibility of the state-of-the-art NMR equipment and SOPs. There is, however, no assessment of NMR reproducibility when mixing both analytical experts and newcomers. An interlaboratory assessment of NMR quantitation reproducibility was performed using two NMR instruments belonging to different laboratories and involving several operators with different backgrounds and metabolomics expertise for the purpose of assessing the limiting factors for data reproducibility in a multipurpose NMR environment. The variability induced by the operator, automatic pipettes, NMR tubes and NMR instruments was evaluated in order to assess the limiting factors for quantitation reproducibility. The results estimated the expected reproducibility data in a real-life multipurpose NMR laboratory to a maximum 4% variability, demonstrating that the current NMR equipment and SOPs may compensate some of the operator-induced variability.
Highlights
Metabolomics has become an important topic in a wide range of scientific areas, including medicine, pharmacology, nutrition and metabolism, food sciences and environmental research.To date, there are only two analytical techniques, namely MS and Nuclear magnetic resonance (NMR) spectroscopy, suitable for large metabolomic screenings and for epidemiological studies
In order to estimate the effect of human error on the reproducibility of data, a large number of pipettings and weighings were performed by several operators with different research skills and backgrounds
Nineteen operators were involved in these experiments, with the following backgrounds: four researchers were involved mainly in NMR structure elucidations, five were undergraduate chemistry students, one was a MS student involved in NMR metabolomics, three were researchers frequently involved in NMR metabolomics, one was a technician involved in chemistry activities, two were researchers involved in organic synthesis, one was a technician occasionally involved in metabolomics and two were entry-level assistant researchers
Summary
Metabolomics has become an important topic in a wide range of scientific areas, including medicine, pharmacology, nutrition and metabolism, food sciences and environmental research.To date, there are only two analytical techniques, namely MS and NMR spectroscopy, suitable for large metabolomic screenings and for epidemiological studies. Quantitation accuracy [1,2] and reproducibility [3,4] in NMR studies are important issues and have been subjected to several interlaboratory quality control (QC) tests long before the NMR metabolomics emerged. These issues continue to be highly important for the chemical and pharma industry [5,6,7], factors affecting the accuracy of quantitation techniques being extensively explored [7,8,9,10,11,12,13,14]. With the advent in NMR-based human phenotyping, as well as urine and plasma-based medical diagnosis and health status monitoring, several large groups have become well-established in NMR metabolomics, and recent studies have proven the impressive interlaboratory reproducibility of NMR spectra when employing trained personnel and the latest industry standard solutions [16,17,30]
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