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首页> 外文期刊>Analytica chimica acta >Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry
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Optimized chemical coverage and data quality for non-targeted screening applications using liquid chromatography/high-resolution mass spectrometry

机译：使用液相色谱/高分辨率质谱法优化化学覆盖和非目标筛选应用的数据质量

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摘要

Non-targeted small molecule screening methods are used to analyze samples for potential compounds of interest without focusing on specific molecular species. There is great interest in these methods for metabolomic, environmental, forensic, and food safety applications, among others, to determine compounds that are responsible for a particular disease state or the presence of a harmful compound. In order for non-targeted analyses to become standardized and routine, best practices for sample preparation, data collection, and data analysis must be determined. This work focuses on optimizing specific aspects of a non-targeted workflow that utilizes high-resolution mass spectrometry using an Orbitrap instrument coupled to liquid chromatography. Sample preparation, liquid chromatography gradient length, and mass spectrometry resolving power and ionization modes were investigated to determine optimal conditions for detecting and extracting compounds from the data that cover broad molecular and polarity ranges. Infant rice cereal, orange juice, and yogurt with spiked standards were analyzed; food is inherently challenging to analyze due in part to sample complexity and diversity. Of the conditions tested, optimal conditions included a generic sample extraction using acetonitrile, water, and formic acid, a 25 min chromatographic gradient, collecting data in both positive and negative ion modes, and using 70 k resolving power. There are of course tradeoffs associated with each of these options that will be described in detail so that the appropriate conditions can be chosen for the desired application. Published by Elsevier B.V.
机译：非靶向小分子筛选方法用于分析用于潜在感兴趣的化合物的样品，而不关注特定的分子物种。对于这些代谢物，环境，法医和食品安全应用的这些方法非常感兴趣，以确定负责特定疾病状态或有害化合物的存在的化合物。为了使非目标分析成为标准化和常规，必须确定样品准备，数据收集和数据分析的最佳实践。这项工作侧重于优化使用耦合到液相色谱的侧面仪器利用高分辨率质谱的非目标工作流程的具体方面。研究样品制备，液相色谱梯度长度和质谱分辨率和电离模式，以确定从覆盖宽分子和极性范围的数据中检测和提取化合物的最佳条件。分析了婴儿米谷物，橙汁和牛奶酸杯;食物本质上是挑战，分析部分以分析到样本复杂性和多样性。在测试的条件下，最佳条件包括使用乙腈，水和甲酸的通用样品萃取，25分钟的色谱梯度，以正极和负离子模式收集数据，并使用70 k分辨率。课程与这些选项中的每一个相关联的课程，以便可以为所需的应用选择适当的条件。 elsevier b.v出版。

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