Integrating model chemical mechanisms with reaction kinetics databases

化学在大气模型中的作用是研究气候变化和空气质量的核心。随着我们更多地了解重要的和需要包括的过程和化学物种，这些模型中对化学的描述，也就是我们所知的‘化学机制’，正变得越来越复杂。这种化学机制的有效性在很大程度上取决于对单个化学反应动力学的基本实验室测量。多年来，专家科学家一直在评估已发表的动力学数据，并在同行评议的文献中提供这些数据，并在过去10年通过万维网提供(参见IUPAC数据库http://www.iupac-kinetic.ch.cam.ac.uk/).对大气模型界来说，更新动力学反应数据的最新实验室测量是一项耗时且容易出错的任务。需要仔细检查和评估机制的任何变化，以了解模型产生的结果中的任何差异。因此，化学大气的复杂模型中的动力学数据过时并不少见。拟议的研究试图开始开发一种设施，使大气化学模型界更新其化学机制的方式得到重大改进。它还将加强动力学数据库和最终用户之间的联系，并增加它们对学术、公共和私营部门的价值，特别是在用户缺乏化学专业知识的情况下。要做到这一点，重要的第一步是能够以动力学反应数据库可以理解的简明但准确的方式描述模型的化学机理。为此，我们将利用最近资助的NERC知识转移项目的成果，并定义基于XML(可扩展标记语言-描述数据或事件的通用方式)的语法或语言。这一新的方法将允许将化学机理上传到数据库，进行分析和更新。这将消除手动打字错误的可能性，并显著加快更新模型的化学机制的过程。该项目将开始开发软件，以证明这一概念是可行的。原则上，通过使用大气模型和动力学反应数据库之间的通用可扩展标记语言模式，可以对化学机理进行更多的分析，例如，可以根据新的实验室测量提出反应方案的新成分，但这超出了本提案的范围。

The role of chemistry in atmospheric modelling is central to research into climate change and air quality. The description of chemistry in these models, known as the 'chemical mechanism', is becoming increasingly complex as we understand more of the processes and chemical species that are important and need to be included. The validity of such chemical mechanisms relies largely on fundamental laboratory measurements of the kinetics of individual chemical reactions. For many years, expert scientists have evaluated published kinetic data and made it available in peer-reviewed literature and for the last 10yrs via the World-Wide-Web (see the IUPAC database at http://www.iupac-kinetic.ch.cam.ac.uk/). Keeping up to date with the latest laboratory measurements of kinetic reaction data is a time-consuming and error prone task for the atmospheric modelling community. Any changes to the mechanism need to be carefully checked and assessed to understand any differences in the results produced by the model. Consequently, it is not unusual for the kinetic data in complex models of the chemical atmospheric to be out of date. The proposed research seeks to begin development of a facility that would make significant improvements to the way in which the atmospheric chemical modelling community update their chemical mechanisms. It would also increase linkage between kinetic databases and end users, and increase their value to the academic, public and private sectors, particularly where users have limited chemical expertise. To achieve this, an important first step is to be able to describe a model's chemical mechanism in a concise but accurate way that a kinetic reaction database can understand. To this end we will exploit outcome from a recently funded NERC Knowledge Transfer project and define a syntax or 'language' based on XML (eXtensible Markup Language - a generic way of describing data or events). This novel approach will allow a chemical mechanism to be uploaded to the database, analyzed and updated. This will remove the possibility of manual typing errors and significantly speed up the process of updating a model's chemical mechanism. This project will begin development of software to show this concept is viable. In principle, by using a common XML schema between atmospheric models and kinetic reaction databases much more analysis of a chemical mechanism could be done e.g. new components of the reaction scheme could be suggested based on new laboratory measurements, but this is outside the scope of this proposal.