IntroductionPlants of the Rosa genus are renowned for their pronounced and pleasant aroma and colors.ObjectiveThe aim of this work was to develop a novel liquid chromatographic triple quadrupole time‐of‐flight tandem mass spectrometric (LC‐QTOF‐MS/MS) method for the investigation of the bioactive fingerprint of petals of different genotypes belonging to Rosa damascena and Rosa centifolia species.MethodologyCentral composite design (CCD) of response surface methodology (RSM) was used for the optimization of the LC‐QTOF‐MS/MS method. The method was validated and target, suspect, and non‐target screening workflows were applied. Statistical analysis and chemometric tools were utilized to explore the metabolic fingerprint of the Rosa species.ResultsRSM revealed that the optimal extraction parameters involved mixing 11 mg of sample with 1 mL of MeOH:H2O (70:30, v/v). Target analysis confirmed the presence of 11 analytes, all of which demonstrated low limits of quantification (LOQs; as low as 0.048 ng mg−1) and sufficient recoveries (RE: 85%–107%). In total, 28 compounds were tentatively identified through suspect analysis. Non‐target analysis enabled the generation of robust OPLS‐DA and HCA models that classified the samples according to their species with 100% accuracy.ConclusionsA novel LC‐QTOF‐MS/MS method was developed and applied in the analysis of 47 R. centifolia and R. damascena flowers belonging to different genotypes.

中文翻译：

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使用靶向和非靶向筛选策略结合多变量化学计量学，通过优化的 LC-QTOF-MS/MS 方法研究蔷薇属物种

简介植物罗莎属以其明显宜人的香气和颜色而闻名。目的本工作的目的是开发一种新型液相色谱三重四极杆飞行时间串联质谱（LC-QTOF-MS/MS）方法，用于研究生物活性不同基因型花瓣的指纹图谱大马士革蔷薇和千叶蔷薇方法学响应面法 (RSM) 的中心复合设计 (CCD) 用于优化 LC-QTOF-MS/MS 方法。该方法经过验证，并应用了目标、可疑和非目标筛选工作流程。利用统计分析和化学计量学工具来探索代谢指纹罗莎结果RSM 显示，最佳提取参数涉及将 11 mg 样品与 1 mL MeOH:H 混合2O（70:30，v/v）。目标分析证实存在 11 种分析物，所有这些分析物均显示出低定量限 (LOQ；低至 0.048 ng mg−1）和足够的回收率（RE：85%–107%）。通过可疑分析，总共初步鉴定出 28 种化合物。非目标分析能够生成稳健的 OPLS-DA 和 HCA 模型，这些模型根据物种对样品进行分类，准确度为 100%。 结论 开发了一种新型 LC-QTOF-MS/MS 方法，并将其应用于 47千叶杜鹃和大马士革悬钩子属于不同基因型的花。