@misc{10481/97458,
year = {2024},
month = {10},
url = {https://hdl.handle.net/10481/97458},
abstract = {Background: Developing a new spectrometric analytical method based on a fingerprinting approach requires
optimisation of the experimental stage, particularly with novel instruments like benchtop low-field NMR spectrometers.
To ensure high-quality LF-NMR spectra before developing the multivariate model, an experimental
design to optimise instrument conditions is essential. However, difficult-to-control factors may be critical for
optimisation. Taguchi methodology addresses these factors to obtain a system robust to variation. This study uses
the Taguchi methodology to optimise instrument settings for acquiring high-quality 1H and 13C LF-NMR signals
in a short time from virgin olive oil (VOO).
Results: Two experimental trials (for 1H and 13C signals, respectively) were carried out and analysed to find an
optimal and robust combination of instrument settings against changes in two difficult-to-control factors:
ambient temperature and small deviations of the NMR tube volume (700 ± 50 μL). The responses to be showed opposite behaviour in the effect on the responses. Multiple response analysis based on suitable desirability functions yielded a combination of factors resulting in desirability values above 0.8 for 1H LF-NMR signals and almost 1.0 for 13C LF-NMR signals.
In addition, a novel approach to assess the information quality of an analytical signal was proposed, addressing a major challenge in analytical chemistry. By applying information theory and calculating information entropy, this approach demonstrated its potential for selecting the highest quality (i.e. most informative) analytical signals.
Significance:
The acquisition instrument conditions of LF-NMR were successfully optimised using Taguchi methodology to acquire highly informative 1H and 13C spectra in a minimum run time. The importance lies in the future development of non-targeted analytical applications for VOO quality control. In addition, the innovative use of information entropy to a priori assess the signal quality represents a significant advance and proposes a solution to a long-standing challenge in analytical chemistry.},
organization = {MICIU/AEI/10.13039/ 501100011033},
organization = {European Union NextGenerationEU/PRTR (public-private collaboration project CPP2021-008672)},
publisher = {Elsevier},
keywords = {Analytical signal quality},
keywords = {Low-field NMR},
keywords = {Fingerprinting approach},
title = {Optimising the acquisition conditions of high information quality low-field NMR signals based on a cutting-edge approach applying information theory and Taguchi’s experimental designs – Virgin olive oil as an application example},
doi = {10.1016/j.aca.2024.343350},
author = {Arroyo Cerezo, Alejandra and Jiménez Carvelo, Ana María and López Ruíz, Rosalía and Tello Liébana, María and Cuadros Rodríguez, Luis},
}