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Perilla frutescens was an annual herb considered as one of the “One Root of Medicine and Food”, and it was used widely for food and medical treatment. Its main active ingredients were volatile organic compounds (VOCs), but it was easily affected during drying and storage. The leaves, seeds and stems had shown differences in therapeutic effects, but the underlying reason remained unclear. In the present work, headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and headspace solid phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC–MS) were utilized to effectively and comprehensively analyze VOCs of fresh and dried P. frutescens between the leaves, stems and seeds. Meanwhile, chemometric analysis was applied to compare and identify characteristic volatile markers. As a result, 60 VOCs were identified by HS-GC-IMS and 115 VOCs were identified by HS-SPME-GC–MS from P. frutescen. 25 potential volatile markers were selected based on a combination model of orthogonal partial least squares discriminant analysis (OPLS-DA) and random forest (RF). The models could be used to analyze the variation between fresh and dried P. frutescens and distinguish the differences in different parts effectively and comprehensively. It was the first research regarding the method development of HS-GC-IMS and HS-SPME-GC–MS that comprehensively analyzes the VOCs characterization of fresh and dried P. frutescens in different parts and the findings obtained would evaluate the quality and provide a reference for further exploration of the edible and medicinal effects of P. frutescens.

This work was designed to investigate the dynamic changes process of non-volatile organic compounds (n-VOCs) and volatile organic compounds (VOCs) in mulberries during different growth periods using UPLC-Q-Orbitrap-MS, HS-SPME-GC-MS, and HS-GC-IMS. A total of 166 compounds were identified, including 68 n-VOCs and 98 VOCs. Furthermore, principal component analysis (PCA), random forest analysis (RFA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were used to analyze differences in mulberries at different ripening stages. A total of 74 compounds appeared or disappeared at different ripening periods and 24 compounds were presented throughout the growth process. Quantitative analysis and antioxidant experiments revealed that as the mulberries continued to mature, flavonoids and phenolic acids continued to increase, and the best antioxidant activity occurred from stage IV. Conclusively, an effective strategy was established for analyzing the composition change process during different growth periods, which could assist in achieving dynamic change process analysis and quality control.

Acori tatarinowii rhizome (ATR) is a Traditional Chinese Medicine (TCM), which has multiple effects, such as neuroprotective activity, antidepressant and other activity. However, the widespread cultivation of ATR has led to it varying quality. Therefore, it is important to find a method to quickly identify the components of ATR. Headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and headspace solid phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC–MS) were applied to analyze and characterize the volatile organic compounds (VOCs) of ATR. 33 VOCs were identified by HS-GC-IMS and 95 VOCs were identified by HS-SPME-GC–MS from 15 batches of ATR. Then, quantification of estragole, methyleugenol, γ-asarone, β-asarone and asarone by gas chromatography-mass spectrometry (GC–MS). The fingerprint of HS-GC-IMS and the heatmap of HS-SPME-GC–MS were established. Which compared differential components of ATR. In addition, principal component analysis (PCA) was performed on the results of both instruments. The VOCs in the ATR were significantly correlated with β-asarone and asarone by PatternHunter analysis. It assisted HS-GC-IMS determine ATR quality. It is the first report regarding the method development of HS-GC-IMS and HS-SPME-GC–MS that targets the VOCs characterization of ATR, and the findings obtained would benefit the quality control and distinguish the complex analytical objects of ATR.

Volatile organic compounds (VOCs) are the main chemical components of Schizonepetae Spica (SS), which have positive effects on the quality evaluation of SS. In this study, HS-SPME-GC-MS (headspace solid-phase microextraction-gas chromatography-mass spectrometry) and HS-GC-IMS (headspace-gas chromatography-ion mobility spectrometry) were performed to characterize the VOCs of SS from six different regions. A total of 82 VOCs were identified. In addition, this work compared the suitability of two instruments to distinguish SS from different habitats. The regional classification using orthogonal partial least squares discriminant analysis (OPLS-DA) shows that the HS-GC-IMS method can classify samples better than the HS-SPME-GC-MS. This study provided a reference method for identification of the SS from different origins.

Rationale: Kaixin San (KXS) is a prescription traditional Chinese medicine (TCM) with the effects of "tonifying the kidney and brain" and "improving memory". The volatile organic compounds (VOCs) in KXS could effectively improve senile dementia and depression, but only few studies have focused on the overall characterization of VOCs in KXS and the quantitative study of the main active components. Methods: We have developed a strategy to correlate the results from headspace gas chromatography/ion mobility spectrometry (HS-GC/IMS) and headspace gas chromatography/mass spectrometry (HS-GC/MS) for the comprehensive characterization of VOCs in KXS and the quantitative analysis of the main pharmacodynamic substances. Results: A totsal of 68 low molecular weight VOCs were identified in KXS by HSGC/IMS at room temperature and atmospheric pressure; 117 VOCs were identified and 10 components (isocalamenediol, α-asarone, β-asarone, methyl eugenol, isoeugenol methyl ether, camphor, anethol, 2,4-di-tert-butylphol, linalool, asarylaldehyde) as the quality markers of KXS based on HS-GC/MS. Conclusions: This results from this study provide a foundation for quality control, pharmacodynamic mechanism research and further development of KXS, and provides more convincing data supporting the VOCs of other natural products. [ABSTRACT FROM AUTHOR]