Evaluation of calibration transfer methods using the ATR-FTIR technique to predict density of crude oil

被引:27
作者
Rodrigues, Rayza R. T. [1 ]
Rocha, Julia T. C. [1 ]
Oliveira, L. Mirela S. L. [2 ]
Dias, Julio Cesar M. [2 ]
Mueller, Edson I. [3 ]
Castro, Eustaquio V. R. [1 ]
Filgueiras, Paulo R. [1 ]
机构
[1] Univ Fed Espirito Santo, Dept Chem, Lab Res & Dev Methodol Anal Oils, Av Fernando Ferrari 514, BR-29075910 Vitoria, Espirito Santo, Brazil
[2] CENPES PETROBRAS, Av Horacio Macedo 950, BR-21941598 Rio De Janeiro, Brazil
[3] Univ Fed Santa Maria, Dept Chem, Av Roraima,1000 Cidade Univ,Bloco 18, BR-97105900 Santa Maria, RS, Brazil
关键词
Crude oil; Calibration transfer; FTIR; PLS; OPLS; TOTAL ACID NUMBER; MULTIVARIATE CALIBRATION; PREPROCESSING METHODS; CHEMOMETRIC METHODS; VARIABLE SELECTION; SPECTROSCOPY; PETROLEUM; MODELS; STANDARDIZATION; INSTRUMENTS;
D O I
10.1016/j.chemolab.2017.04.007
中图分类号
TP [自动化技术、计算机技术];
学科分类号
0812 ;
摘要
Multivariate calibration combined with infrared technique is an alternative to traditional methods of determination of physicochemical parameters in crude oil. However, a multivariate model can only be applied for the instrument in which the spectra were measured. In case of equipment upkeep or change of instrument, transferring the calibration model is necessary for the new instrumental condition or new instrument. In this study, Fourier transform infrared spectra (FTIR) were measured in the mid-infrared region (MIR) in two different instruments for 96 crude oil samples with API gravity ranging from 11.2 to 54.0. Multivariate calibration models by PLS (Partial Least Squares) and OPLS (Orthogonal Projections to Latent Structures) were developed and forefront techniques in the calibration transfer area were tested, namely SBC (Slope and Bias Correction), DS (Direct Standardization) and PDS (Piecewise Direct Standardization). The OPLS method stands out for not requiring transfer samples, although it compromises the accuracy of prediction. Applying spectra transferred by PDS to the OPLS model resulted in accuracy statistically equal to that of the PLS original model.
引用
收藏
页码:7 / 13
页数:7
相关论文
共 36 条
[21]   Characterisation of heavy oils using near-infrared spectroscopy: Optimisation of pre-processing methods and variable selection [J].
Laxalde, Jeremy ;
Ruckebusch, Cyril ;
Devos, Olivier ;
Caillol, Noemie ;
Wahl, Francois ;
Duponchel, Ludovic .
ANALYTICA CHIMICA ACTA, 2011, 705 (1-2) :227-234
[22]   Transfer of near infrared spectrometric models for silage crude protein detection between different instruments [J].
Liu, X. ;
Han, L. J. ;
Yang, Z. L. .
JOURNAL OF DAIRY SCIENCE, 2011, 94 (11) :5599-5610
[23]   Near-infrared spectroscopy and multivariate calibration for the quantitative determination of certain properties in the petrochemical industry [J].
Macho, S ;
Larrechi, MS .
TRAC-TRENDS IN ANALYTICAL CHEMISTRY, 2002, 21 (12) :799-806
[24]   Solving GC-MS problems with PARAFAC2 [J].
Manuel Amigo, Jose ;
Skov, Thomas ;
Coello, Jordi ;
Maspoch, Santiago ;
Bro, Rasmus .
TRAC-TRENDS IN ANALYTICAL CHEMISTRY, 2008, 27 (08) :714-725
[25]   Prediction of the SARA analysis of Colombian crude oils using ATR-FTIR spectroscopy and chemometric methods [J].
Melendez, Lesly V. ;
Lache, Adriana ;
Orrego-Ruiz, Jorge A. ;
Pachon, Zarith ;
Mejia-Ospino, Enrique .
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 2012, 90-91 :56-60
[26]   Mean squared error of prediction (MSEP) estimates for principal component regression (PCR) and partial least squares regression (PLSR) [J].
Mevik, BH ;
Cederkvist, HR .
JOURNAL OF CHEMOMETRICS, 2004, 18 (09) :422-429
[27]   Total Acid Number Determination in Residues of Crude Oil Distillation Using ATR-FTIR and Variable Selection by Chemometric Methods [J].
Parisotto, Graciele ;
Ferrao, Marco F. ;
Mueller, Aline L. H. ;
Mueller, Edson I. ;
Santos, Maria F. P. ;
Guimaraes, Regina C. L. ;
Dias, Julio C. M. ;
Flores, Erico M. M. .
ENERGY & FUELS, 2010, 24 (10) :5474-5478
[28]  
Peinder P, 2010, ENERG FUEL, V24, P557
[29]   Estimation of properties of crude oil residual fractions using chemometrics [J].
Satya, Sriram ;
Roehner, Richard M. ;
Deo, Milind D. ;
Hanson, Francis V. .
ENERGY & FUELS, 2007, 21 (02) :998-1005
[30]   SMOOTHING + DIFFERENTIATION OF DATA BY SIMPLIFIED LEAST SQUARES PROCEDURES [J].
SAVITZKY, A ;
GOLAY, MJE .
ANALYTICAL CHEMISTRY, 1964, 36 (08) :1627-&