A Workflow Demonstrator for Processing Catalysis Research Data  

作　　者：Abraham Nieva de la Hidalga Donato Decarolis Shaojun Xu Santhosh Matam Willinton Yesid Hernandez Enciso Josephine Goodall Brian Matthews C.Richard A.Catlow 

机构地区：[1]UK Catalysis Hub,Research Complex at Harwell,Rutherford Appleton Laboratory,R92 Harwell,Oxfordshire OX11 OFA,UK [2]School of Chemistry,Cardif University,Main Building,Park Place,Cardiff,CF103AT,UK [3]Scientific Computing Department STFC,Rutherford Appleton Laboratory,Harwell Campus,Didcot,OX110Qx,UK [4]Department of Chemistry,University College London,London WC1E6BT,UK

出　　处：《Data Intelligence》2022年第2期455-470,共16页数据智能（英文）

基　　金：funded by EPSRC grant:EP/R026939/1,EP/R026815/1,EP/R026645/1,EP/R027129/1 or EP/M013219/1(biocatalysis);part-funded by the European Regional Development Fund(ERDF)via Welsh Government.

摘　　要：The UK Catalysis Hub(UKCH)is designing a virtual research environment to support data processing and analysis,the Catalysis Research Workbench(CRW).The development of this platform requires identifying the processing and analysis needs of the UKCH members and mapping them to potential solutions.This paper presents a proposal for a demonstrator to analyse the use of scientific workflows for large scale data processing.The demonstrator provides a concrete target to promote further discussion of the processing and analysis needs of the UKCH community.In this paper,we will discuss the main requirements for data processing elicited and the proposed adaptations that will be incorporated in the design of the CRW and how to integrate the proposed solutions with existing practices of the UKCH.The demonstrator has been used in discussion with researchers and in presentations to the UKCH community,generating increased interest and motivating furtherdevelopment.

关 键 词：Workflow demonstrator PROTOTYPING Scientific workflow Management Catalysis research data High-throughput processing and analysis 

分 类 号：TP311.13[自动化与计算机技术—计算机软件与理论]