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Article

Chemical Authentication and Speciation of Salvia Botanicals: An Investigation Utilizing GC/Q-ToF and Chemometrics

by
Joseph Lee
1,
Mei Wang
2,*,
Jianping Zhao
1,
Bharathi Avula
1,
Amar G. Chittiboyina
1,
Jing Li
3,
Charles Wu
3 and
Ikhlas A. Khan
1,4,*
1
National Center for Natural Products Research, School of Pharmacy, University of Mississippi, University City, MS 38677, USA
2
Natural Products Utilization Research Unit, Agricultural Research Service, United States Department of Agriculture, University City, MS 38677, USA
3
Botanical Review Team, Office of New Drug Product, Office of Pharmaceutical Quality, Center for Drug Evaluation and Research, Food and Drug Administration, Silver Spring, MD 20993, USA
4
Division of Pharmacognosy, Department of BioMolecular Sciences, School of Pharmacy, University of Mississippi, University City, MS 38677, USA
*
Authors to whom correspondence should be addressed.
Foods 2022, 11(14), 2132; https://doi.org/10.3390/foods11142132
Submission received: 14 June 2022 / Revised: 12 July 2022 / Accepted: 13 July 2022 / Published: 19 July 2022
(This article belongs to the Special Issue Advanced Spectroscopy Techniques in Food Analysis: Qualitative and Quantitative Chemometric Approaches)
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Abstract

Members of the genus Salvia are used as culinary herbs and are prized for their purported medicinal attributes. Since physiological effects can vary widely between species of Salvia, it is of great importance to accurately identify botanical material to ensure safety for consumers. In the present study, an in-depth chemical investigation is performed utilizing GC/Q-ToF combined with chemometrics. Twenty-four authentic plant samples representing five commonly used Salvia species, viz. S. apiana, S. divinorum, S. mellifera, S. miltiorrhiza, and S. officinalis, are analyzed using a GC/Q-ToF technique. High-resolution spectral data are employed to construct a sample class prediction (SCP) model followed by principal component analysis (PCA) and partial least square discriminant analysis (PLS-DA). This model demonstrates 100% accuracy for both prediction and recognition abilities. Additionally, the marker compounds present in each species are identified. Furthermore, to reduce the time required and increase the confidence level for compound identification and the classification of different Salvia species, a personal compound database and library (PCDL) containing marker and characteristic compounds is constructed. By combining GC/Q-ToF, chemometrics, and PCDL, the unambiguous identification of Salvia botanicals is achieved. This high-throughput method can be utilized for species specificity and to probe the overall quality of various Salvia-based products.
Keywords: Salvia spp.; GC/Q-ToF analysis; chemometrics; quality evaluation; chemical fingerprints Salvia spp.; GC/Q-ToF analysis; chemometrics; quality evaluation; chemical fingerprints

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MDPI and ACS Style

Lee, J.; Wang, M.; Zhao, J.; Avula, B.; Chittiboyina, A.G.; Li, J.; Wu, C.; Khan, I.A. Chemical Authentication and Speciation of Salvia Botanicals: An Investigation Utilizing GC/Q-ToF and Chemometrics. Foods 2022, 11, 2132. https://doi.org/10.3390/foods11142132

AMA Style

Lee J, Wang M, Zhao J, Avula B, Chittiboyina AG, Li J, Wu C, Khan IA. Chemical Authentication and Speciation of Salvia Botanicals: An Investigation Utilizing GC/Q-ToF and Chemometrics. Foods. 2022; 11(14):2132. https://doi.org/10.3390/foods11142132

Chicago/Turabian Style

Lee, Joseph, Mei Wang, Jianping Zhao, Bharathi Avula, Amar G. Chittiboyina, Jing Li, Charles Wu, and Ikhlas A. Khan. 2022. "Chemical Authentication and Speciation of Salvia Botanicals: An Investigation Utilizing GC/Q-ToF and Chemometrics" Foods 11, no. 14: 2132. https://doi.org/10.3390/foods11142132

APA Style

Lee, J., Wang, M., Zhao, J., Avula, B., Chittiboyina, A. G., Li, J., Wu, C., & Khan, I. A. (2022). Chemical Authentication and Speciation of Salvia Botanicals: An Investigation Utilizing GC/Q-ToF and Chemometrics. Foods, 11(14), 2132. https://doi.org/10.3390/foods11142132

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