"Q-markers targeted screening" strategy for comprehensive qualitative and quantitative analysis in fingerprints of Angelica dahurica with chemometric methods

Fang-Yuan Gao; Hai-Yan Chen; Yu-Sha Luo; Ji-Kuai Chen; Lang Yan; Jiang-Bo Zhu; Guo-Rong Fan; Ting-Ting Zhou

doi:10.1016/j.fochx.2021.100162

"Q-markers targeted screening" strategy for comprehensive qualitative and quantitative analysis in fingerprints of Angelica dahurica with chemometric methods

Food Chem X. 2021 Nov 13:12:100162. doi: 10.1016/j.fochx.2021.100162. eCollection 2021 Dec 30.

Authors

Fang-Yuan Gao¹, Hai-Yan Chen², Yu-Sha Luo^{3

4}, Ji-Kuai Chen¹, Lang Yan¹, Jiang-Bo Zhu¹, Guo-Rong Fan^{5

6}, Ting-Ting Zhou^{3

4}

Affiliations

¹ Department of Health Toxicology, Faculty of Naval Medicine, Second Military Medical University, No. 800 Xiangyin Road, Shanghai 200433, China.
² Department of Endocrinology, Changzheng Hospital, Second Military Medical University, No. 415 Fengyang Road, Shanghai 200003, China.
³ Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China.
⁴ Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China.
⁵ Department of Clinical Pharmacy, Shanghai General Hospital, School of Medicine, Shanghai Jiaotong University, No. 100 Haining Road, Shanghai 200025, China.
⁶ School of Medicine, Tongji University, No. 1239 Siping Road, Shanghai 200092, China.

Abstract

Angelica dahurica is a famous functional food and herb. To guarantee quality of A. dahurica, a strategy "Q-markers targeted screening" was successfully developed by sufficient extraction of compounds and the targeted screening of qualitative and quantitative markers calculated through chemometric methods based fingerprints. Accelerated solvent extraction was selected due to its prominent advantages exhibiting the maximum extraction yields and varieties of compounds and especially excellent reproducibility (RSD < 1). After extraction, the fingerprints of A. dahuricae samples were established. For the preliminary herb authenticity, the targeted screening of 23 quantitative markers were performed by similarity analysis and hierarchical cluster analysis based on the fingerprints, which were identified by liquid chromatography tandem mass spectrometry (LC-MS). Subsequently, for further quality control, the targeted screening of nine quantitative markers were done by similarity analysis & linear discriminant analysis, which were determined by LC. Lastly, the strategy was successfully applied to quality assessment of A. dahurica samples.

Keywords: ANOVA, analysis of variance; ASE, accelerated solvent extraction; Accelerated solvent extraction; Angelica dahurica; BBD, Box-Bohnken Design; CID, collision-induced-dissociation; Chemometric analysis; HCA, hierarchical cluster analysis; HPLC-PDA-ESI-ITMSn, high performance liquid chromatography-photo diode array-electrospray ionization ion trap mass spectrometry; HRE, heated reflux extraction; IS, internal standard; LDA, linear discriminant analysis; LOD, limits of detection; LOQ, limits of quantification; Liquid chromatography tandem mass spectrometry; MAE, microwave-assisted extraction; Q-markers targeted screening; Qualitative markers; Quantitative markers; RSD, relative standard deviation; RSM, response surface methodology; S/N, signal-to-noise ratios; SA, similarity analysis; TOF, time of fight; UAME, ultrasonic-assisted microwave extraction; UE, ultrasonic extraction; UV, ultra violet; bergapten (PubChem CID: 2355); estazolam (PubChem CID: 3261); hydrate oxypeucedanin (PubChem CID: 17536); imperatorin (PubChem CID: 10212); isoimperatorin (PubChem CID: 68081); oxypeucedanin (PubChem CID: 160544); phellopterin (PubChem CID: 98608); prangenin hydrate (PubChem CID: 129710912); xanthotoxin (PubChem CID: 4114); xanthotoxol (PubChem CID: 65090).