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首页> 外文期刊>Combinatorial Chemistry & High Throughput Screening >Interpretation of High-throughput Liquid Chromatography Mass Spectrometry Data for Quality Control Analysis and Analytical Method Development
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Interpretation of High-throughput Liquid Chromatography Mass Spectrometry Data for Quality Control Analysis and Analytical Method Development

机译：高通量液相色谱质谱数据的解释，用于质量控制分析和分析方法的开发

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摘要

An approach to rapidly process and interpret high-throughput liquid chromatography massnspectrometry data is presented. This approach applies an in-house developed computer application to processnLC-MS report files containing spectral and chromatographic data from four different detectors (i.e. electrospraynpositive ionization, electrospray negative ionization mass spectrometry, UV absorption, and evaporative lightnscattering detection). Properties characteristic of detection and chromatographic retention are extracted andnpopulated into a database. Approaches to applying this analytical information database for quality controlnanalysis of ca. 400,000 samples are presented. Compound quality assessment methods employing averagenpurity and detection data fields are compared to methods employing multiple quality control criteria (e.g.ndetection, purity, retention, and signal to noise). Structural similarity searches were applied with the analyticalninformation database to identify compounds that may be undetectable by electrospray mass spectrometry. Innaddition, an approach to applying the database to aid in the selection of analytical detection andnchromatography conditions for rapid analytical method development is also discussed.
机译：提出了一种快速处理和解释高通量液相色谱质谱数据的方法。这种方法将内部开发的计算机应用程序应用于处理nLC-MS报告文件，该报告文件包含来自四个不同检测器的光谱和色谱数据（即电喷雾正电离，电喷雾负电离质谱，UV吸收和蒸发光散射检测）。提取检测特性和色谱保留特性，并将其填充到数据库中。应用此分析信息数据库进行ca的质量控制分析的方法。提供了40万个样本。将采用平均纯度和检测数据字段的化合物质量评估方法与采用多种质量控制标准（例如n检测，纯度，保留度和信噪比）的方法进行比较。结构相似性搜索与分析信息数据库一起应用，以鉴定可能无法通过电喷雾质谱法检测到的化合物。还讨论了应用数据库来帮助选择分析检测和色谱条件以快速开发分析方法的方法。

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