Critical assessment of chemometric models employed for varietal authentication of wine based on UHPLC-HRMS data
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F23%3A43926145" target="_blank" >RIV/60461373:22330/23:43926145 - isvavai.cz</a>
Výsledek na webu
<a href="https://doi.org/10.1016/j.foodcont.2022.109336" target="_blank" >https://doi.org/10.1016/j.foodcont.2022.109336</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.foodcont.2022.109336" target="_blank" >10.1016/j.foodcont.2022.109336</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Critical assessment of chemometric models employed for varietal authentication of wine based on UHPLC-HRMS data
Popis výsledku v původním jazyce
The use of metabolic fingerprinting combined with advanced chemometric tools for wine authentication has increased in recent years. Although numerous studies, showing different authentication strategies, have been published, rarely any attention has been paid to the stability of used classification models over a longer time period. Here, we present a reliable and robust metabolic fingerprinting-based multiclass strategy for varietal authentication of wine. Analysis was conducted using ultra-high-performance liquid chromatography coupled to high-resolution tandem mass spectrometry. Two sets of commercial wine samples, one for the creation of classification models (201 wines, five red and five white grape varieties) and one for the verification of their validity over a longer time period (138 wines, three white varieties), were analysed. The generated data from the first sample set were subjected to orthogonal partial least squares discriminant analysis (OPLS-DA). The resulting models were validated and used to build decision trees, which enabled the classification of wine samples according to the grape variety. The individual classification rates of the OPLS-DA models were 90–100%. Overall classification rates of the decision trees were 94 and 96% for red and white wines, respectively. In case of the white wine decision tree, verification of its validity over a longer time period was performed using an additional sample set, analysed four months after the original sample set. From the additional sample set, 87% of samples were correctly classified, thus, the stability of the OPLS-DA classification models over a longer time period was verified. In addition, 25 varietal markers of significant statistical importance, mostly flavonoids, phenolic acids and their derivatives, were tentatively identified. © 2022
Název v anglickém jazyce
Critical assessment of chemometric models employed for varietal authentication of wine based on UHPLC-HRMS data
Popis výsledku anglicky
The use of metabolic fingerprinting combined with advanced chemometric tools for wine authentication has increased in recent years. Although numerous studies, showing different authentication strategies, have been published, rarely any attention has been paid to the stability of used classification models over a longer time period. Here, we present a reliable and robust metabolic fingerprinting-based multiclass strategy for varietal authentication of wine. Analysis was conducted using ultra-high-performance liquid chromatography coupled to high-resolution tandem mass spectrometry. Two sets of commercial wine samples, one for the creation of classification models (201 wines, five red and five white grape varieties) and one for the verification of their validity over a longer time period (138 wines, three white varieties), were analysed. The generated data from the first sample set were subjected to orthogonal partial least squares discriminant analysis (OPLS-DA). The resulting models were validated and used to build decision trees, which enabled the classification of wine samples according to the grape variety. The individual classification rates of the OPLS-DA models were 90–100%. Overall classification rates of the decision trees were 94 and 96% for red and white wines, respectively. In case of the white wine decision tree, verification of its validity over a longer time period was performed using an additional sample set, analysed four months after the original sample set. From the additional sample set, 87% of samples were correctly classified, thus, the stability of the OPLS-DA classification models over a longer time period was verified. In addition, 25 varietal markers of significant statistical importance, mostly flavonoids, phenolic acids and their derivatives, were tentatively identified. © 2022
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10406 - Analytical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/LM2018100" target="_blank" >LM2018100: Infrastruktura pro propagaci metrologie v potravinářství a výživě v České republice</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Ostatní
Rok uplatnění
2023
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Food control
ISSN
0956-7135
e-ISSN
1873-7129
Svazek periodika
143
Číslo periodika v rámci svazku
JAN 2023
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
11
Strana od-do
—
Kód UT WoS článku
000862886700002
EID výsledku v databázi Scopus
2-s2.0-85137105831