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学科主题: 物理化学
题名: MultiDA: Chemometric software for multivariate data analysis based on Matlab
作者: Yang, Qianxu1;  Zhang, Liangxiao1;  Wang, Longxing1;  Xiao, Hongbin1
通讯作者: 肖红斌
关键词: Chemometrics software ;  Matlab ;  Multivariate analysis ;  Metabolomics/metabonomics ;  Multi-model comparison
刊名: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
发表日期: 2012-07-01
DOI: 10.1016/j.chemolab.2012.03.019
卷: 116, 页:1-8
收录类别: SCI
文章类型: Article
部门归属: 18
项目归属: 1804
产权排名: 1,1
WOS标题词: Science & Technology ;  Technology ;  Physical Sciences
类目[WOS]: Automation & Control Systems ;  Chemistry, Analytical ;  Computer Science, Artificial Intelligence ;  Instruments & Instrumentation ;  Mathematics, Interdisciplinary Applications ;  Statistics & Probability
研究领域[WOS]: Automation & Control Systems ;  Chemistry ;  Computer Science ;  Instruments & Instrumentation ;  Mathematics
英文摘要: Multivariate data analysis (MultiDA), a user-friendly interface chemometric software, is developed for the routine metabolomics/metabonomics data analysis. There are mainly two advantages for MultiDA. First, it could simultaneously provide multiply methods for data preprocessing and multivariate analysis. The main chemometric methods in MultiDA contains k-means cluster analysis, k-medoid cluster analysis, hierarchical cluster analysis (HCA), principal component analysis (PCA), robust principal component analysis (ROPCA), non-linear PCA (NLPCA), non-linear iterative partial least squares (NIPALS), SIMPLS, discriminate analysis (DA). canonical discriminate analysis (CDA), stepwise discriminate analysis (SDA), uncorrelated linear discriminate analysis (ULDA) and some data preprocessing methods, such as standardization, outlier detection, genetic algorithm for feature selection (GAFS), orthogonal signal correction (OSC), weight analysis (Weight) etc. Second, multi-model comparison could be conducted to obtain the best outcome. Moreover, this software is available for free. (C) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: PRINCIPAL COMPONENT ANALYSIS ;  LEAST-SQUARES REGRESSION ;  DISCRIMINANT-ANALYSIS ;  GENETIC ALGORITHMS ;  CALIBRATION ;  VALIDATION ;  SELECTION ;  TOOL ;  PLS
语种: 英语
WOS记录号: WOS:000306043900001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118212
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Qianxu,Zhang, Liangxiao,Wang, Longxing,et al. MultiDA: Chemometric software for multivariate data analysis based on Matlab[J]. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS,2012,116:1-8.
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