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Quality Assessment of Combinatorial Pooled Libraries Using Mass Spectrometry

机译：质谱法评估组合合并图书馆的质量。

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摘要

Parallel synthesis techniques aim to prepare collections of single compounds which, once tested, can easily be identified by their sole location in the synthesic array. On the other hand, true combinatorial chemistry produces libraries of compounds as mixtures of variable size which require a deconvolution procedure for identification of the active hits or leads. In the latter case, analytical methods are crucial for the success of the strategy and mass spectrometry plays a major role. If the goal is to identify all the library components, including expected products as well as by-products, various mass spectrometric techniques may be necessary. Library components can be separated according to their mass by increasing mass resolution or by their elution time by coupling liquid chromatography and mass spectrometry. The efficiency of such separation techniques are discussed as a function of the size and the degeneracy of the library. Library members possess common structural features which impart similar fragmentation patterns after ionization in the gas phase. This feature can be exploited by tandem mass spectrometry to specifically detect subfamilies of products. Examples of precursor ion scans, product ion scans and constant neutral loss scans will be shown that facilitate partial characterization of libraries. To solve the difficult problem of the quantitative analysis of libraries, i.e., to evaluate their equimolarity, the use of an evaporative light scattering detector (ELSD) or a chemiluminescent nitrogen detector (CLND) is suggested as more appropriate.
机译：平行合成技术旨在制备单一化合物的集合，这些化合物一旦经过测试，就可以通过它们在合成阵列中的唯一位置来轻松识别。另一方面，真正的组合化学可将化合物库生成为大小可变的混合物，需要进行反卷积程序才能鉴定出有效的点击或潜在客户。在后一种情况下，分析方法对于该策略的成功至关重要，而质谱仪起着重要作用。如果目标是识别所有库组分，包括预期的产品和副产品，则可能需要使用各种质谱技术。可以通过增加质量分辨率或通过液相色谱和质谱联用的洗脱时间，根据文库组分的质量进行分离。讨论了这种分离技术的效率，取决于库的大小和简并性。库成员具有共同的结构特征，这些特征在气相中电离后赋予相似的碎片模式。串联质谱可以利用此功能来专门检测产品的亚家族。将显示前体离子扫描，产物离子扫描和恒定中性损失扫描的示例，这些示例有助于库的部分表征。为了解决文库定量分析的难题，即评估文库的等摩尔性，建议使用蒸发光散射检测器（ELSD）或化学发光氮检测器（CLND）更合适。

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