Near infrared spectroscopic determination of alcohols - solving non-linearity with linear and non-linear methods

被引:23
作者
Li, Y
Brown, CW [1 ]
Lo, SC
机构
[1] Univ Rhode Isl, Dept Chem, Kingston, RI 02881 USA
[2] GAMMA METR, San Diego, CA 92121 USA
关键词
NIR; hydrogen bonding; non-linearity; multivariate data analysis; artificial neural network (ANN);
D O I
10.1255/jnirs.235
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
The concentrations of methanol and ethanol in carbon tetrachloride solutions have been determined using near infrared (NIR) spectra in the region between 1100 and 2500 nm, Spectral non-linearities due to the effects of concentration and temperature on hydrogen bonding were observed. The feasibility of obtaining accurate predictions of MeOH concentrations was assessed by applying multilinear regression (MLR) techniques, full spectra statistical methods and artificial neural networks (ANN) to their NIR spectra, Principal Component Regression (PCR), Partial Least Squares (PLS) and ANN produced calibration models with decreasing relative standard errors of prediction (RSEP) of 0.02%, 0.012% and 0.008%, respectively, compared with MLR methods based on selected wavelengths which yielded a RSEP of 0.04%, Modelling of ethanol spectra gave similar results. We conclude that using full spectra chemometric techniques and ANN methods can accurately predict alcohol concentrations in spite of non-linearities.
引用
收藏
页码:55 / 62
页数:8
相关论文
共 21 条
[1]  
[Anonymous], 1989, MULTIVARIATE CALIBRA
[2]   OPTIMAL MINIMAL NEURAL INTERPRETATION OF SPECTRA [J].
BORGGAARD, C ;
THODBERG, HH .
ANALYTICAL CHEMISTRY, 1992, 64 (05) :545-551
[3]   THE MOLECULAR POLARISATION AND ASSOCIATION OF SOME HYDROXYLIC COMPOUNDS IN BENZENE SOLUTION [J].
BOUD, AH ;
CLEVERDON, D ;
COLLINS, GB ;
SMITH, JW .
JOURNAL OF THE CHEMICAL SOCIETY, 1955, :3793-3798
[4]  
BOURDERON C, 1973, J CHEM PHYS, V59, P2527, DOI 10.1063/1.1680368
[5]   VIBRATIONAL OVERTONE STUDY OF ASSOCIATION IN LIQUID METHANOL [J].
BOURDERON, C ;
PERON, JJ ;
SANDORFY, C .
JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (06) :869-+
[6]   STUDIES IN HYDROGEN-BONDING - THE ENTHALPY OF HYDROGEN-BOND FORMATION OF ETHANOL IN CARBON-TETRACHLORIDE SOLUTIONS [J].
BRINK, G ;
GLASSER, L .
JOURNAL OF MOLECULAR STRUCTURE, 1986, 145 (3-4) :219-224
[7]   HYDROGEN BONDING BY NMR [J].
COHEN, AD ;
REID, C .
JOURNAL OF CHEMICAL PHYSICS, 1956, 25 (04) :790-791
[9]   STUDIES OF THE BAND NEAR 3-MU IN SOME HYDROXY COMPOUNDS [J].
FLETT, MSC .
SPECTROCHIMICA ACTA, 1957, 10 (01) :21-37
[10]   PARTIAL LEAST-SQUARES REGRESSION - A TUTORIAL [J].
GELADI, P ;
KOWALSKI, BR .
ANALYTICA CHIMICA ACTA, 1986, 185 :1-17