A paradigm shift in low-field NMR spectroscopy for industrial process monitoring, control, and optimisation

我们都熟悉旅行的概念，从格拉斯哥到约克在概念上是一种考验。然而，当我们反思这个过程时，我们可能会问很多关于运输方式、路线和迷路的可能性的潜在问题。关于化学反应，也可以提出一系列类似的问题。我们选择原材料并寻求将其转化为产品。我们选择的路线同样复杂。然而，现在的参与者要小得多，需要非常特殊的方法来观察它们。此外，通过最佳解决方案，我们可以使用最少的能源和其他资源，以最少的原料获得最多的产品。如果考虑在100万吨规模上进行的反应，那么最小化浪费显然也是至关重要的。在化学中，有一种非常特殊且通常昂贵的方法叫做核磁共振波谱（NMR），它允许我们拍摄参与者从初始材料到产品的过程。这种方法通常非常不敏感，因此需要非常昂贵的大型磁铁。如果我们想利用这项技术在工业规模上提供清洁高效的化学物质，我们需要找到一种方法，使用更小、成本更低的磁铁，最好是利用地球磁场。在这个项目中，我们的目标是开发一种使用这种低磁场核磁共振设备的新方法，以遵循分子在实验室和工业环境中转化为高价值产品时所采取的路线。我们将使用一种特殊形式的氢气，称为对氢，以提高核磁共振测量的灵敏度，使其达到实现这一目标的水平。对氢实际上是航天飞机的燃料，人们可以把它看作是一个分子显微镜，同时去除（过滤）观众对感兴趣的反应的任何不需要的信号。我们将通过在反应开始后的不同时间拍摄包含参与者（分子）身份的精确信息的核磁共振图片来建立我们对反应路线的理解。这意味着我们将多次监测相同的过程，以产生必要的分子水平图像，最终使我们能够优化所选择的反应。我们的新设备将提供更高水平的信息，使科学家和实业家能够以一种以前不可能的方式发展和优化反应，从而为社会做出更积极的贡献。

We are all familiar with the concept of travel, and visiting York from Glasgow is conceptually a trial matter. When we reflect on this process, however, there are lots of potential questions we might ask about the mode of transport, the route and the potential to get lost. A similar range of questions could be asked about chemical reactions. We select starting materials and seek to transform them into products. The route we choose is equally complex. Now, however, the participants are much smaller and very special methods are needed to view them. Furthermore, with an optimal solution we get the most product from the least starting material using the least amount of energy and other resources as possible. If think of a reaction that is undertaken on the 1,000,000 tonne scale it is also clearly vital to minimise waste. In Chemistry, there is a very special and often expensive method called nuclear magnetic resonance spectroscopy (NMR) that allows us to take pictures of the participants as they travel from starting materials to products. This methods is normally very insensitive and hence very expensive large magnets are required. If we want to use this technology to deliver clean and efficient chemistry on an industrial scale we need to find a way to work with smaller lower cost magnets, ideally using the Earth's magnetic field. In this project we aim to develop a new method using such low-magnetic field NMR devices to follow the route taken by molecules during their conversion into high value products in both laboratory and industrial settings. We will use a special form of hydrogen gas, known as parahydrogen to increase the sensitivity of the NMR measurement to a level that will allow to achieve this goal. Parahydrogen was actually the fuel of the space shuttle and one might view it here as acting like a molecular microscope whilst at the same time removing (filtering) any unwanted signals from spectators to the reaction of interest. We will build-up our understanding of the reactions route by taking our NMR pictures which contains precise information about the identity of the participants (molecules) at different times after the start of the reaction. This means that we will monitor the same process several times in order to produce the necessary molecular level picture that will ultimately allow us to optimise our chosen reaction. The enhanced level of information that will be provided by our new device will enable scientists and industrialists to develop and optimise reactions in a way that was previously impossible and hence contribute more positively to society.