High Resolution Mass Spectrometers to Support Chemistry at Bath

化学家制造新的化合物，并努力在分子水平上理解科学。为了做到这一点，他们需要在日常的基础上广泛的分析设施。其中最重要的一项是能够快速、可靠和准确地分析任何新合成物质的化学成分。其中一个关键的方法是质谱法--一种非常精确地有效测量分子质量的技术。这与也通过质谱法测量的同位素模式相一致，使得能够准确地确定化合物的分子式并由此鉴定化合物。因此，质谱法是现代化学研究中绝对重要的分析技术。该提案概述了支持巴斯大学化学系新质谱设施的案例。巴斯目前的仪器很旧（超过十年），非常不可靠，工作时非常慢。此外，如果没有现代化的，事实上现在被认为是常规的数据采集和分析软件，不仅大大有助于新化合物的鉴定，而且还有助于数据的详细分析（例如通过获得小蛋白质中的碱基序列）。我们需要两个光谱仪。一种是在高通量模式下操作，使用机器人自动进样器将样品注入仪器，以及可以（如果需要）自动分析数据并将结果通过电子邮件发送给化学家的软件。在此模式下工作，样品可以每2分钟运行一次-与当前情况（工作时1-2周的周转时间）有很大不同。该仪器还配备了高效液相色谱仪（HPLC），可以分离混合物，然后分析每种成分。第二种仪器用于分析对空气、水分和高通量质谱仪中常用的溶剂（如甲醇）高度敏感的复合物。巴斯大学的许多化学家合成并使用这些配合物，要么研究它们的基本结构和键合，要么将它们用作有用的化学转化或有用材料（例如半导体）沉积的催化剂。由于它们的灵敏度，这种复合物历来难以通过质谱法分析。考虑到质谱在化合物鉴定中的关键作用，这是一个需要解决的问题。这第二个光谱仪将允许这样的分析，通过技术上简单的解决方案，接口与惰性气氛手套箱。我们相信这种解决方案在英国是独一无二的。这两种质谱仪都需要在广泛的可能化合物质量范围内以高精度和分辨率运行;我们选择的仪器（混合四极杆飞行时间质谱仪）使用强大的成熟技术实现了这一点。在巴斯提供这种现代化的设施将有利于广泛的新颖，冒险和尖端的研究将在一个部门正在迅速扩大无论是在物理规模和野心进行。

Chemists make new compounds and also strive to understand science at the molecular level. In order to do this they require a wide range of analytcial facilities on a day-to-day basis. One of the most important of these is the ability to analyse with speed, reliability and accuracy the chemical composition of any new substance synthesised. One key method for doing this is mass spectrometry - a technique that effectively measures the mass, very accurately, of molecules. This, in concert with isotope patterns that also are measured by mass spectrometry, enables the molecular formula of a compound to be accurately determined and the compound thus identified. Mass spectrometry is thus an absolutely vital analytical technique in modern chemical research. This proposal outlines a case for support for a new mass spectrometric facility for the Department of Chemistry, University of Bath. The current instrument at Bath is old (over ten years) highly unreliable and, when working, very slow. Moreover if does not have modern, in fact now considered routine, software for data acquisition and analysis that aids considerably not only the identification of new compounds but also the detailed analysis of data (for example by obtaining the base sequences in small proteins). We request two spectrometers. One to operate in high-throughput mode, using a robotic autosampler to inject samples into the instrument, and software that can (if needed) automatically analyse the data and email the chemist the result. Working under this mode samples can be run every 2 minutes - a dramatic difference from the current situation (1-2 week turnaround when working). This instrument is also equipped with a high performance liquid chromatograph (HPLC) which allows mixtures to be separated and then each component analysed. The second instrument is to be used for the analysis of complexes that are highly sensitive to air, moisture and the solvents commonly used in high throughput mass spectrometers (e.g. methanol). Many chemists at Bath synthesise and use such complexes, either to study their fundamental structure and bonding, or to use them as catalysts for useful chemical transformations or deposition of useful materials (e.g. semiconductors). Such complexes have been historically difficult to analyse by mass spectrometry due their sensitivity. Given the key-stone role that mass spectrometry plays in compound identification this is a situation that needs to be addressed. This second spectrometer will allow such analysis by the technologically simple solution of interfacing it with an inert atmosphere glove box. We believe this solution to be unique in the UK. Both spectrometers are required to operate to high accuracy and resolution, over a wide range of possible compound masses; and our choice of instrument (hybrid quadrupole time of flight mass spectrometer) allows for this, using robust and established technology. The provision of such modern facilities at Bath will facilitate a wide range of novel, adventurous and cutting-edge research to be undertaken in a Department which is rapidly expanding both in physical size and ambition.