Dataset Information

Chemometric Analysis of Low-field ¹H NMR Spectra for Unveiling Adulteration of Slimming Dietary Supplements by Pharmaceutical Compounds.

ABSTRACT: The recent introduction of compact or low-field (LF) NMR spectrometers that use permanent magnets, giving rise to proton (¹H) NMR frequencies between 40 and 80 MHz, have opened up new areas of application. The two main limitations of the technique are its insensitivity and poor spectral resolution. However, this study demonstrates that the chemometric treatment of LF ¹H NMR spectral data is suitable for unveiling medicines as adulterants of slimming dietary supplements (DS). To this aim, 66 DS were analyzed with LF ¹H NMR after quick and easy sample preparation. A first PLS-DA model built with the LF ¹H NMR spectra from forty DS belonging to two classes of weight-loss DS (non-adulterated, and sibutramine or phenolphthalein-adulterated) led to the classification of 13 newly purchased test samples as natural, adulterated or borderline. This classification was further refined when the model was made from the same 40 DS now considered as representing three classes of DS (non-adulterated, sibutramine-adulterated, and phenolphthalein-adulterated). The adulterant (sibutramine or phenolphthalein) was correctly predicted as confirmed by the examination of the ¹H NMR spectra. A limitation of the chemometric approach is discussed with the example of two atypical weight-loss DS containing fluoxetine or raspberry ketone.

SUBMITTER: Wu N

PROVIDER: S-EPMC7179456 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

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Publications

Chemometric Analysis of Low-field 1H NMR Spectra for Unveiling Adulteration of Slimming Dietary Supplements by Pharmaceutical Compounds.

Wu Nao N Balayssac Stéphane S Danoun Saïda S Malet-Martino Myriam M Gilard Véronique V

Molecules (Basel, Switzerland) 20200306 5

The recent introduction of compact or low-field (LF) NMR spectrometers that use permanent magnets, giving rise to proton (1H) NMR frequencies between 40 and 80 MHz, have opened up new areas of application. The two main limitations of the technique are its insensitivity and poor spectral resolution. However, this study demonstrates that the chemometric treatment of LF 1H NMR spectral data is suitable for unveiling medicines as adulterants of slimming dietary supplements (DS) ...[more]

PMID: 32155779

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Project description:Coffee is one of the top ten most adulterated foods. Coffee adulterations are mainly performed by mixing other low-value materials into coffee beans after roasting and grinding, such as spent coffee grounds, maize, soybeans and other grain products. The detection of adulterated coffee by high performance liquid chromatography (HPLC) is recognized as a targeted analytical method, which carbohydrates and other phenolic compounds are usually used as markers. However, the accurate qualitation and quantitation of HPLC analyses are time consuming. This study developed a chemometric analysis or called non-targeted analysis for coffee adulteration. The HPLC chromatograms were obtained by direct injection of liquid coffee into HPLC without sample preparation and the identification of target analytes. The distinction between coffee and adulterated coffee was achieved by statistical method. The HPLC-based chemometric provided more characteristic information (separated compounds) compared to photospectroscopy chemometric which only provide information of functional groups. In this study, green Arabica coffee beans, soybeans and green mung beans were roasted in industrial coffee bean roaster and then ground. Spent coffee ground was dried. Coffee and adulterants were mixed at different ratio before conducting HPLC analysis. Principal component analysis (PCA) toward HPLC data (retention time and peak intensity) was able to separate coffee from adulterated coffee. The detection limit of this method was 5%. Two models were built based on PCA data as well. The first model was used to differentiate coffee sample from adulterated coffee. The second model was designed to identify the specific adulterants mixed in the adulterated coffee. Various parameters such as sensitivity (SE), specificity (SP), reliability rate (RLR), positive likelihood (+LR) and negative likelihood (-LR) were applied to evaluate the performances of the designed models. The results showed that PCA-based models were able to discriminate pure coffee from adulterated sample (coffee beans adulterated with 5%-60% of soybeans, green mung beans or spent coffee grounds). The SE, SP, RLR, +LR and -LR for the first model were 0.875, 0.938, 0.813, 14.1 and 0.133, respectively. In the second model, it can correctly distinguish the adulterated coffee from the pure coffee. However, it had only about a 30% chance to correctly determine the specific adulterant out of three designed adulterants mixed into coffee. The SE, RLR and -LR were 0.333, 0.333 and 0.667, respectively, for the second model. Therefore, HPLC-based chemometric analysis was able to detect coffee adulteration. It was very reliable on the discrimination of coffee from adulterated coffee. However, it may need more work to tell discern which kind adulterant in the adulterated coffee.

Dataset Information

Chemometric Analysis of Low-field ¹H NMR Spectra for Unveiling Adulteration of Slimming Dietary Supplements by Pharmaceutical Compounds.

Publications

Chemometric Analysis of Low-field <sup>1</sup>H NMR Spectra for Unveiling Adulteration of Slimming Dietary Supplements by Pharmaceutical Compounds.

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