NIR and 1H qNMR methods coupled to chemometrics discriminate the chemotypes of the gastroprotective herb Egletes viscosa

Carvalho, Kaline Rodrigues; Souza, Ana Sheila Queiroz de; Filho, Elenilson G. Alves; Silva, Lorena; Silva, Ebenézer O.; Pereira, R. de C. A.; Zocolo, Guilherme Julião; Brito, Edy Sousa de; Silveira, Edilberto R.; Canuto, Kirley Marques

doi:10.1016/j.foodres.2020.109759

Cited by 8 publications

(2 citation statements)

References 28 publications

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“…These targeted compounds are analyzed by a chemical methodology and compared against reference standards and literature values; common analytical techniques include charged aerosol detection (CAD), ultraviolet-visible (UV/VIS) spectrophotometry, and mass spectrometry (MS), often with chromatographic separation beforehand (liquid chromatography, "LC", or gas chromatography, "GC" being the two primary forms). Nuclear magnetic resonance (NMR) is an analytical technique that has become more quantitative recently (qNMR) to facilitate comparisons between complex botanical samples (34)(35)(36).…”

Section: Single Biomarker Approachmentioning

confidence: 99%

Chemometric-Guided Approaches for Profiling and Authenticating Botanical Materials

Abraham

Kellogg

2021

Front. Nutr.

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Botanical supplements with broad traditional and medicinal uses represent an area of growing importance for American health management; 25% of U.S. adults use dietary supplements daily and collectively spent over $9. 5 billion in 2019 in herbal and botanical supplements alone. To understand how natural products benefit human health and determine potential safety concerns, careful in vitro, in vivo, and clinical studies are required. However, botanicals are innately complex systems, with complicated compositions that defy many standard analytical approaches and fluctuate based upon a plethora of factors, including genetics, growth conditions, and harvesting/processing procedures. Robust studies rely upon accurate identification of the plant material, and botanicals' increasing economic and health importance demand reproducible sourcing, as well as assessment of contamination or adulteration. These quality control needs for botanical products remain a significant problem plaguing researchers in academia as well as the supplement industry, thus posing a risk to consumers and possibly rendering clinical data irreproducible and/or irrelevant. Chemometric approaches that analyze the small molecule composition of materials provide a reliable and high-throughput avenue for botanical authentication. This review emphasizes the need for consistent material and provides insight into the roles of various modern chemometric analyses in evaluating and authenticating botanicals, focusing on advanced methodologies, including targeted and untargeted metabolite analysis, as well as the role of multivariate statistical modeling and machine learning in phytochemical characterization. Furthermore, we will discuss how chemometric approaches can be integrated with orthogonal techniques to provide a more robust approach to authentication, and provide directions for future research.

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Section: Single Biomarker Approachmentioning

confidence: 99%

Chemometric-Guided Approaches for Profiling and Authenticating Botanical Materials

Abraham

Kellogg

2021

Front. Nutr.

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“…The majority of NIR studies have developed robust partial least square (PLS) regression models to allow quantification and identification of terpenoids of the extracted oil itself, 11–14 from pelleted 8,10 and dried and ground samples, 5–18 However, fewer NIR studies have been reported for intact fresh or dried samples for terpenoid analysis (e.g. dried leaves of Salvia officinalis 19 ; dried flower buds of Egletes viscosa 20 ; fresh Pinus radiata needles and bark 10 ).…”

Section: Introductionmentioning

confidence: 99%

Prediction of total extracted oil and major terpenes in leaves of Kunzea ambigua using near infrared reflectance spectroscopy

Eyles,

Rodemann,

de Kock

et al. 2024

Journal of Near Infrared Spectroscopy

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The therapeutic potential of Kunzea ambigua essential oil is experiencing increased market demand. However, commercial production is currently limited by variability of wild-harvested feedstock so that managed production from high yielding clones is desired. This study explored the utility of near infrared (NIR) reflectance spectroscopy to predict total extracted oil and the major terpenes from intact and ground K. ambigua leaves. Partial least squares regression enabled accurate prediction of total extracted oil and the concentration of α-pinene, globulol and viridiflorol but not α-terpineol (the major components). This was the case for both ground and intact leaf samples, though the coefficients of determination (r2) values were lower for the intact leaf samples (r2: 0.59 to 0.71, ratio of residual prediction to the deviation, RPD: 1.4-5.0, RMSEP: 0.53-2.27 mg/g) as compared to the ground samples (r2: 0.72-0.88; RPD: 1.9-8; RMSEP: 0.32-1.40 mg/g). In contrast, a NIR predictive model was produced for ground but not intact samples for 1,8-cineole (r2: 0.72; RPD: 1.9; RMSEP: 0.42 mg/g). Though the predictive models developed in this study were less accurate and less precise than for the intact samples, this technology could still be immediately useful and allow for rapid identification and screening for superior K. ambigua genotypes from native vegetation for both total extracted oil and preferred chemical profiles.

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Chemometrics in Quality Control of Traditional Chinese Medicines

He,

2024

Quality Control of Chinese Medicines

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NIR and 1H qNMR methods coupled to chemometrics discriminate the chemotypes of the gastroprotective herb Egletes viscosa

Cited by 8 publications

References 28 publications

Chemometric-Guided Approaches for Profiling and Authenticating Botanical Materials

Chemometric-Guided Approaches for Profiling and Authenticating Botanical Materials

Prediction of total extracted oil and major terpenes in leaves of Kunzea ambigua using near infrared reflectance spectroscopy

Chemometrics in Quality Control of Traditional Chinese Medicines

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