Development and Application of a Novel Semi-quantification Approach in LC-QToF-MS Analysis of Natural Products
Development and Application of a Novel Semi-quantification Approach in LC-QToF-MS Analysis of Natural Products
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DOI：
10.1021/jasms.1c00032
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发表时间：
2021-05-24
影响因子：
3.2
通讯作者：
Thomaidis, Nikolaos S.
中科院分区：
文献类型：
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作者：
Aalizadeh, Reza;Panara, Anthi;Thomaidis, Nikolaos S.
使用高分辨率质谱法（HRMS），包括MS校准方法，能够同时识别和定量的已知/未知。这扩展了我们对现有样品相关化学空间的了解，超出了与定量任务的协调。这在很大程度上是由于参考标准并不总是可用于实现定量分析。在这种情况下，半定量方法可以填补差距，并提供浓度的粗略估计。本研究旨在开发和比较几种基于化学相似性或性质的半定量方法。为几组天然产物创建了电离效率标度。基于支持向量机的先进建模方法进行学习，从实验的电离效率，并将其应用于未知或可疑的化合物，以预测其在电喷雾电离模式的电离效率。所开发的半定量工作流程在大多数基于HRMS的“组学”领域，特别是在天然产物发现中可能是有用的。
Use of high-resolution mass spectrometry (HRMS) including a MS calibration method has enabled simultaneous identification and quantification of knowns/unknowns. This has expanded our knowledge about the existing sample relevant chemical space in a way beyond reconciliation with a quantification task. This is largely due to fact that reference standards are not always available to achieve quantitative analysis. In this scenario, a semi-quantitative approach can fill the gap and provide a rough estimation of concentration. This research aimed to develop and compare several semi-quantification approaches based on chemical similarity or properties. The ionization efficiency scale was created for several groups of natural products. Advanced modeling approach based on a support vector machine was conducted to learn from the experimental ionization efficiency and apply it to unknowns or suspected compounds to predict their ionization efficiency in electrospray ionization mode. The developed semi-quantification workflows could be useful in most HRMS based "omics" areas, especially in natural products discovery.