MVC3: A MATLAB graphical interface toolbox for third-order multivariate calibration

被引：46
作者：
Olivieri, Alejandro C. [1 ,2 ]
Wu, Hai-Long [3 ]
Yu, Ru-Qin [3 ]
机构：
[1] Univ Nacl Rosario, Fac Ciencias Bioquim & Farmaceut, Dept Quim Analit, RA-2000 Rosario, Santa Fe, Argentina
[2] Consejo Nacl Invest Cient & Tecn CONICET, Inst Quim Rosario IQUIR, Rosario, Santa Fe, Argentina
[3] Hunan Univ, Coll Chem & Chem Engn, State Key Lab Chemo Biosensing & Chemometr, Changsha 410082, Hunan, Peoples R China
来源：
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2012年 / 116卷
基金：
中国国家自然科学基金;
关键词：
Third-order multivariate calibration; MATLAB program; Graphical interface; Figures of merit; PARALLEL FACTOR-ANALYSIS; TRILINEAR LEAST-SQUARES; RESIDUAL TRILINEARIZATION; CURVE RESOLUTION; FOLIC-ACID; 4-WAY CALIBRATION; MASS-SPECTROMETRY; 2ND-ORDER; METHOTREXATE; SAMPLES;
D O I：
10.1016/j.chemolab.2012.03.018
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
A new MATIAB graphical interface toolbox for implementing third-order multivariate calibration methodologies is discussed. Multivariate calibration 3 (MVC3) is a sequel of the already described first-order (MVC1) and second-order (MVC2) toolboxes. MVC3 accepts a variety of ASCII data for input, depending on whether the third-order data are vectorized or matricized. If required, data for sample sets are arranged into four-way arrays for processing with several quadrilinear and non-quadrilinear algorithms. Quadrilinear decomposition techniques and latent structured models based on partial least-squares regression and residual trilinearization are included in the software. Appropriate working sensor regions in the three data dimensions can be selected. Model development and its subsequent application to unknown samples are straightforward from the interface. Prediction results are provided along with analytical figures of merit and standard concentration errors, as calculated by modern concepts of uncertainty propagation. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：9 / 16
页数：8
相关论文
共 34 条
[1]  
[Anonymous], MATLAB
[2]   Trilinear least-squares and unfolded-PLS coupled to residual trilinearization:: New chemometric tools for the analysis of four-way instrumental data [J].
Arancibia, JA ;
Olivieri, AC ;
Gil, DB ;
Mansilla, AE ;
Durán-Merás, B ;
de la Peña, AM .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2006, 80 (01) :77-86
[3]   Chemometric resolution and quantification of four-way data arising from comprehensive 2D-LC-DAD analysis of human urine [J].
Bailey, Hope P. ;
Rutan, Sarah C. .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2011, 106 (01) :131-141
[4]   A new efficient method for determining the number of components in PARAFAC models [J].
Bro, R ;
Kiers, HAL .
JOURNAL OF CHEMOMETRICS, 2003, 17 (05) :274-286
[5]   PARAFAC. Tutorial and applications [J].
Bro, R .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1997, 38 (02) :149-171
[6]   Multiway partial least-squares coupled to residual trilinearization:: A genuine multidimensional tool for the study of third-order data.: Simultaneous analysis of procaine and its metabolite p-aminobenzoic acid in equine serum [J].
Damiani, Patricia C. ;
Duran-Meras, Isabel ;
Garcia-Reiriz, Alejandro ;
Jimenez-Giron, Ana ;
de la Pena, Arsenio Munoz ;
Olivieri, Alejandro C. .
ANALYTICAL CHEMISTRY, 2007, 79 (18) :6949-6958
[7]   Evaluation of unfolded-partial least-squares coupled to residual trilinearization for four-way calibration of folic acid and methotrexate in human serum samples [J].
de la Pena, A. Munoz ;
Duran Meras, I. ;
Jimenez Giron, A. ;
Goicoechea, H. C. .
TALANTA, 2007, 72 (04) :1261-1268
[8]   Second- and third-order multivariate calibration:: Data, algorithms and applications [J].
Escandar, Graciela M. ;
Faber, Nicholaas M. ;
Goicoechea, Hector C. ;
Munoz de la Pena, Arsenio ;
Olivieri, Alejandro C. ;
Poppi, Ronei J. .
TRAC-TRENDS IN ANALYTICAL CHEMISTRY, 2007, 26 (07) :752-765
[9]   A new third-order calibration method with application for analysis of four-way data arrays [J].
Fu, Hai-Yan ;
Wu, Hai-Long ;
Yu, Yong-Jie ;
Yu, Li-Li ;
Zhang, Shu-Rong ;
Nie, Jin-Fang ;
Li, Shu-Fang ;
Yu, Ru-Qin .
JOURNAL OF CHEMOMETRICS, 2011, 25 (08) :408-429
[10]   Advantages of soft versus hard constraints in self-modeling curve resolution problems. Alternating least squares with penalty functions [J].
Gemperline, PJ ;
Cash, E .
ANALYTICAL CHEMISTRY, 2003, 75 (16) :4236-4243
1234