Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 162, Issue -, Pages 10-20Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemolab.2016.12.010
Keywords
Nuclear magnetic resonance; Metabolomics interlaboratory comparison
Categories
Funding
- Conselho Nacional de Desenvolvimento Cientffico e Tecnologico (National Council for Scientific and Technological Development) of Brazil [REF.203264/2014-26]
Ask authors/readers for more resources
Process quality control and reproducibility in emerging measurement fields such as metabolomics is normally assured by interlaboratory comparison testing. As a part of this testing process, spectral features from a spectroscopic method such as nuclear magnetic resonance (NMR) spectroscopy are attributed to particular analytes within a mixture, and it is the metabolite concentrations that are returned for comparison between laboratories. However, data quality may also be assessed directly by using binned spectral data before the timeconsuming identification and quantification. Use of the binned spectra has some advantages, including preserving information about trace constituents and enabling identification of process difficulties. In this paper, we demonstrate the use of binned NMR spectra to conduct a detailed interlaboratory comparison. Spectra of synthetic and biologically-obtained metabolite mixtures, taken from a previous interlaboratory study, are compared with cluster analysis using a variety of distance and entropy metrics. The individual measurements are then evaluated based on where they fall within their clusters, and a laboratory-level scoring metric is developed, which provides an assessment of each laboratory's individual performance.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available