Real-time analysis of catalytic reactions

催化剂增加了化学反应的速率，但本身并没有在过程中被消耗。它们的工作原理是通过增加步骤数量为反应提供替代途径，所有这些步骤都比未催化的反应更快，并且最终再次再生催化剂。在所有规模的工业重要反应中，很大一部分都使用催化剂。它们经常能够实现原本不可能实现的转化，使反应更清洁、更快速，并产生更少的废物（它们的“原子经济”，或最终形成产品的起始材料中的原子比例通常非常高）。现代催化剂通常非常有效，少量产生大量产物。虽然这种效率无疑是一件好事，但它也产生了一个问题，当只有少量的混合物是有趣的时，我们如何在相关条件下研究催化反应？我们已经开发了新的方法来研究催化反应，使用的技术主要是研究大生物分子（如蛋白质）的科学家的权限：电喷雾电离质谱（ESI-MS）。我们将其与其他实时技术结合使用，以研究浓度差异为5个数量级的反应动力学。现在，我们将使用机器人技术来帮助我们将ESI-MS与传统的离线方法配对，并部署我们新的离子迁移率质谱仪，通过真实的时间来表征离子的形状和成分。我们的新型三重四极杆仪器通常被化学家用于超痕量分析，它将针对其他方法因缺乏灵敏度而无法检测到的短寿命中间体。我们将收集的大量数据将需要现代工具进行解释，我们计划编写和部署算法，以识别不断变化的反应中最有趣的成分的动态行为特征，并将其标记为人类检查。我们将利用现代工具来处理大数据，并根据我们独特的应用程序开发所需的方法。这样做，我们将获得前所未有的洞察力，反应进行的方式。我们将利用我们的理解合理地改进催化剂，并开发更清洁，更快速，更有效的方法将化学品增值为更高价值的材料。这些结果将对制造聚合物、燃料、药品、农用化学品和日用化学品的化学家产生影响：任何依赖催化的合成过程仍有改进的空间，都将从对该过程的更详细了解中受益。

Catalysts increase the rate of chemical reactions, but are not themselves consumed in the process. They work by providing an alternative pathway for reaction through an increased number of steps, all of which are faster than the uncatalyzed reaction and that ultimately regenerate the catalyst again. A huge proportion of industrially important reactions at all scales use catalysts. They frequently enable transformations that would otherwise be impossible, they make reactions cleaner and faster, and they generate significantly less waste (their “atom economy”, or proportion of atoms in starting materials that end up in products, is often very high). Modern catalysts are often extraordinarily effective, with tiny quantities generating enormous amounts of product. While this efficiency is unquestionably a good thing, it also creates a problem how do we study catalytic reactions under relevant conditions when only a tiny amount of the mixture is interesting?***We have developed novel methods to study catalytic reactions using a technique that was principally the purview of scientists studying large biomolecules such as proteins: electrospray ionization mass spectrometry (ESI-MS). We have used it in conjunction with other real-time techniques to study the dynamics of reactions across 5 orders of magnitude differences in concentration. Now, we'll use robotics to help us pair ESI-MS with traditional off-line methods, and deploy our new ion mobility mass spectrometer to characterize ions by both shape and composition in real time. Our new triple-quadrupole instrument, typically used by chemists in ultra-trace analyses, will be targeted at short-lived intermediates for which other methods have not been able to detect for lack of sensitivity. The vast amounts of data we will gather will need modern tools for interpretation, and we plan to write and deploy algorithms that will identify dynamic behavior characteristic of the most interesting components of an evolving reaction and flag them for human inspection. We will utilize modern tools for processing big data and will develop methodologies as required for our unique applications. In doing so, we will obtain unprecedented insight into the way in which reactions proceed. We will use our understanding to rationally improve catalysts and to develop cleaner, faster and more efficient ways of adding value to chemicals into higher value materials. The results will have impact on chemists who make polymers, fuels, pharmaceuticals, agrochemicals, commodity chemicals: any synthetic process relying on catalysis that still has room for improvement stands to benefit from a more detailed understanding of that process.**