Rapid discrimination and quantification of chemotypes in Perillae folium using FT-NIR spectroscopy and GC–MS combined with chemometrics

IF 6.5 1区农林科学 Q1 CHEMISTRY, APPLIED

Food Chemistry: X Pub Date : 2024-10-05 DOI:10.1016/j.fochx.2024.101881

Dai-xin Yu , Cheng Qu , Jia-yi Xu , Jia-yu Lu , Di-di Wu , Qi-nan Wu

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Abstract

Perillae Folium (PF) is a well-known food and herb containing different chemotypes, which affect its quality. Herein, a method was proposed to classify and quantify PF chemotypes using gas chromatography–mass spectrometry (GC–MS) and Fourier transform-near infrared spectroscopy (FT-NIR). GC–MS results revealed that PF contains several chemotypes, including perilla ketone (PK) type, α-asarone (PP-as) type, and dillapiole (PP-dm) type, with the PK type being the predominant chemotype. Based on FT-NIR data, different chemotypes were accurately classified. The random forest algorithm achieved >90 % accuracy in chemotype classification. Furthermore, the main components of perilla ketone and isoegomaketone in PF were successfully quantified using partial least squares regression models, with prediction to deviation values of 3.76 and 2.59, respectively. This method provides valuable insights and references for the quality supervision of PF and other foods.

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利用傅立叶变换近红外光谱仪和气相色谱-质谱仪，结合化学计量学，快速鉴别和量化紫苏叶中的化学类型

紫苏（Perillae Folium，PF）是一种著名的食品和草药，含有不同的化学类型，会影响其质量。本文提出了一种利用气相色谱-质谱法（GC-MS）和傅立叶变换近红外光谱仪（FT-NIR）对紫苏化学型进行分类和定量的方法。气相色谱-质谱（GC-MS）结果表明，PF 含有多种化学型，包括紫苏酮（PK）型、α-asarone（PP-as）型和 dillapiole（PP-dm）型，其中以 PK 型为主。根据傅立叶变换近红外数据，不同的化学类型得到了准确的分类。随机森林算法的化学类型分类准确率达到 90%。此外，利用偏最小二乘回归模型成功地量化了 PF 中紫苏酮和异紫苏酮的主要成分，预测偏差值分别为 3.76 和 2.59。该方法为全脂奶粉和其他食品的质量监督提供了有价值的见解和参考。

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来源期刊

Food Chemistry: X CHEMISTRY, APPLIED-

CiteScore

4.90

自引率

6.60%

发文量

315

审稿时长

55 days

期刊介绍： Food Chemistry: X, one of three Open Access companion journals to Food Chemistry, follows the same aims, scope, and peer-review process. It focuses on papers advancing food and biochemistry or analytical methods, prioritizing research novelty. Manuscript evaluation considers novelty, scientific rigor, field advancement, and reader interest. Excluded are studies on food molecular sciences or disease cure/prevention. Topics include food component chemistry, bioactives, processing effects, additives, contaminants, and analytical methods. The journal welcome Analytical Papers addressing food microbiology, sensory aspects, and more, emphasizing new methods with robust validation and applicability to diverse foods or regions.