Desorption electrospray ionization-mass spectrometry (DESI-MS) was used as a high-throughput experimentation (HTE) tool to rapidly identify derivatives of the biobased platform molecule triacetic acid lactone (TAL). TAL is a platform molecule capable of conversion to a wide range of useful commodity chemicals, agrochemicals, and advanced pharmaceutical intermediates. In the present study, a diverse family of aldol reaction mixtures were prepared in high-density microtiter plates with a liquid handling robot, then printed with a pin tool onto a PTFE surface for analysis by DESI-MS. Our DESI-MS results indicate that aldol products of TAL were obtained for each substrate tested, in good agreement with previously reported TAL reactivity. These HTE experiments also revealed solvent-dependent reactivity trends that facilitated reaction scale up. Our findings suggest that DESI-MS analysis can rapidly inform the selection of optimal reaction conditions from a wide variety of conditions for scale up using continuous synthesis conditions.

中文翻译：

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使用解吸电喷雾电离质谱法评估生物可再生三乙酸内酯前体的羟醛反应 高通量实验并通过连续流合成验证

解吸电喷雾电离质谱 (DESI-MS) 被用作高通量实验 (HTE) 工具，以快速识别生物基平台分子三乙酸内酯 (TAL) 的衍生物。TAL 是一种平台分子，能够转化为各种有用的商品化学品、农用化学品和先进的医药中间体。在本研究中，使用液体处理机器人在高密度微量滴定板中制备了多种羟醛反应混合物，然后用针工具将其打印到 PTFE 表面上，以供 DESI-MS 分析。我们的 DESI-MS 结果表明，每个测试的底物都获得了 TAL 的羟醛产物，与之前报道的 TAL 反应性非常一致。这些 HTE 实验还揭示了促进反应放大的溶剂依赖性反应性趋势。