中文摘要：

化学计量学被广泛应用于光谱、色谱及质谱数据处理,现有化学计量学软件都为串行单机程序,这将导致程序开发成本高、部署升级困难、可控制性差等缺点,难以胜任分析数据的成倍增长对快速分析和有效管理带来巨大的挑战。为了解决这些缺点,本文提出了CloudChem——1种基于云计算的化学计量学软件服务,它采用软件即服务的模式,使用浏览器/服务器结构来提供专业的化学计量学软件服务。系统的服务器端分为工作流层、业务层、计算层、数据层和Web层。数据层综合利用关系型数据库和分布式文件系统2种方法的优势来存储和组织数据;计算层使用并行计算来提升数据处理速度和规模;Web层使用Open API实现平台的数据资源共享功能。实验表明,平台上的并行交叉验证框架在四核CPU上加速比可以达到3.763倍。所以,CloudChem可以较好克服传统化学计量学软件的缺点,基于该方法的软件服务平台可实现光谱、色谱、核磁、质谱等数据的有效、高速、一体化的存储、分析、挖掘,最大限度减小用户在使用化学计量软件的基础设施成本和软件成本。

英文摘要：

Chemometrics is widely used in spectrum,chromatography and mass spectrum,existing Chemometrics software is serial computing program which lead to high cost in program development,difficulty to deployment and upgrades,weak controllability and so no,it can not be competent for the huge challenge of effective management and rapid analysis to the multiplying analytical data.To solve these problems,CloudChem -a novel Chemometrics software as service based on cloud computing is presented.It adopts the mode of software as a service and to provide professional Chemometrics software service with browser/server architecture.The server is composed of workflow layer,business layer,computing layer,data layer and Web layer.Data layer comprehensive utilize the advantages of relational database and distributed file system to store and organize data,computing layer speed up the data processing and expand its scale by parallel computing,and web layer realize share of data among different platforms through Open API.Experiments show that on the platform of parallel cross validation,speedup of 4 cores processor can reach 3.763 times.So CloudChem is better at overcoming drawbacks of traditional Chemometrics software.Tightly integrated the functions of data storage, analyzing and mining,CloudChem can be applied to the efficient analysis of spectrum,chromatography,NMR,and MS,and it can help consumers to minimize the costs of infrastructure and software using Chemometrics software.