Can Statistical Evaluation Tools for Chromatographic Method Development Assist in the Natural Products Workflow? A Case Study on Selected Species of the Plant Family Malpighiaceae,Journal of Natural Products

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Can Statistical Evaluation Tools for Chromatographic Method Development Assist in the Natural Products Workflow? A Case Study on Selected Species of the Plant Family Malpighiaceae
Journal of Natural Products ( IF 3.3 ) Pub Date : 2020-11-16 , DOI: 10.1021/acs.jnatprod.0c00495
Helena Mannochio-Russo _{1,

2} , Paula Carolina P Bueno _{3,

4} , Anelize Bauermeister _{2,

5} , Rafael Felipe de Almeida ₆ , Pieter C Dorrestein ₂ , Alberto José Cavalheiro ₁ , Vanderlan S Bolzani ₁

Affiliation

Proper chromatographic methods may reduce the challenges inherent in analyzing natural product extracts, especially when utilizing hyphenated detection techniques involving mass spectrometry. As there are many variations one can introduce during chromatographic method development, this can become a daunting and time-consuming task. To reduce the number of runs and time needed, the use of instrumental automatization and commercial software to apply Quality by Design and statistical analysis automatically can be a valuable approach to investigate complex matrices. To evaluate this strategy in the natural products workflow, a mixture of nine species from the family Malpighiaceae was investigated. By this approach, the entire data collection and method development procedure (comprising screening, optimization, and robustness simulation) was accomplished in only 4 days, resulting in very low limits of detection and quantification. The analysis of the individual extracts also proved the efficiency of the use of a mixture of extracts for this workflow. Molecular networking and library searches were used to annotate a total of 61 compounds, including O-glycosylated flavonoids, C-glycosylated flavonoids, quinic/shikimic acid derivatives, sterols, and other phenols, which were efficiently separated by the method developed. These results support the potential of statistical tools for chromatographic method optimization as an efficient approach to reduce time and maximize resources, such as solvents, to get proper chromatographic conditions.

中文翻译：

用于色谱方法开发的统计评估工具能否在天然产物工作流程中提供帮助？锦葵科植物选种案例研究

正确的色谱方法可以减少分析天然产物提取物的固有挑战，尤其是在使用涉及质谱的联用检测技术时。由于在色谱方法开发过程中可以引入许多变化，这可能成为一项艰巨且耗时的任务。为了减少所需的运行次数和时间，使用仪器自动化和商业软件来自动应用质量源于设计和统计分析是研究复杂矩阵的一种有价值的方法。为了在天然产品工作流程中评估此策略，研究了锦葵科九种物种的混合物。通过这种方法，整个数据收集和方法开发程序（包括筛选、优化、和稳健性模拟）仅在 4 天内完成，导致检测和定量限非常低。对单个提取物的分析也证明了在此工作流程中使用混合提取物的效率。使用分子网络和库搜索来注释总共 61 种化合物，包括O-糖基化黄酮类化合物、C-糖基化黄酮类化合物、奎宁酸/莽草酸衍生物、甾醇和其他酚类物质，通过所开发的方法进行了高效分离。这些结果支持了用于色谱方法优化的统计工具的潜力，作为一种有效的方法来减少时间和最大限度地利用资源（如溶剂）以获得适当的色谱条件。

更新日期：2020-11-25

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