Micro-analysis by near-infrared diffuse reflectance spectroscopy with chemometric methods.

Great attention has been paid to near-infrared diffuse reflectance spectroscopy (NIRDRS) due to its practicability in analyzing real complex samples. However, the application of the technique in micro-analysis is badly restricted by its low sensitivity or high detection limit. In this study, the possibility of achieving the sensitive detection of micro-components using NIRDRS with the help of chemometric methods is studied with two experimental datasets. The results show that a very high sensitivity can be obtained when the noise and the variant background are minimized. Quantitative determination of low concentrations of pesticides and trace Cr(3+) in solutions is achieved by using preconcentration and chemometric approaches to minimize the noise and background. The absolute prediction error of the method can be as low as 7.6 μg for the pesticide and 28.6 μg for Cr(3+). These quantities are equivalent to 76 ng mL(-1) and 286 ng mL(-1) if 100 mL of solution are used for the analysis.

[1]  Xueguang Shao,et al.  A wavelength selection method based on randomization test for near-infrared spectral analysis , 2009 .

[2]  Yiping Du,et al.  Multivariate calibration of on-line enrichment near-infrared (NIR) spectra and determination of trace lead in water , 2009 .

[3]  Xueguang Shao,et al.  Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra , 2004, J. Chem. Inf. Model..

[4]  Yi-Zeng Liang,et al.  An intelligent background-correction algorithm for highly fluorescent samples in Raman spectroscopy , 2010 .

[5]  X. Shao,et al.  A background and noise elimination method for quantitative calibration of near infrared spectra , 2004 .

[6]  Xueguang Shao,et al.  Application of latent projective graph in variable selection for near infrared spectral analysis , 2012 .

[7]  Christopher D. Brown,et al.  Derivative Preprocessing and Optimal Corrections for Baseline Drift in Multivariate Calibration , 2000 .

[8]  Yiping Du,et al.  An enrichment device of silica-based monolithic material and its application to determine micro-carbaryl by NIRS , 2009 .

[9]  Manuel Martín-Pastor,et al.  A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data. , 2006, Journal of magnetic resonance.

[10]  Ł. Komsta,et al.  Comparison of Several Methods of Chromatographic Baseline Removal with a New Approach Based on Quantile Regression , 2011, Chromatographia.

[11]  M. Arnold,et al.  Near-Infrared Spectroscopic Measurement of Urea in Dialysate Samples Collected during Hemodialysis Treatments , 2003, Applied spectroscopy.

[12]  Celio Pasquini,et al.  Silicone sensing phase for detection of aromatic hydrocarbons in water employing near-infrared spectroscopy. , 2005, Analytical chemistry.

[13]  Marcelo Blanco,et al.  NIR spectroscopy: a rapid-response analytical tool , 2002 .

[14]  David M. Rocke,et al.  Baseline Correction for NMR Spectroscopic Metabolomics Data Analysis , 2008, BMC Bioinformatics.

[15]  Xueguang Shao,et al.  A general approach to derivative calculation using wavelet transform , 2003 .

[16]  W. Cai,et al.  A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra , 2008 .

[17]  G. W. Small,et al.  Comparison of combination and first overtone spectral regions for near-infrared calibration models for glucose and other biomolecules in aqueous solutions. , 2004, Analytical chemistry.

[18]  W. Cai,et al.  An approach by using near-infrared diffuse reflectance spectroscopy and resin adsorption for the determination of copper, cobalt and nickel ions in dilute solution. , 2009, Talanta.

[19]  S. Rutan,et al.  Characterization of the sources of variation affecting near-infrared spectroscopy using chemometric methods. , 1998, Analytical chemistry.

[20]  W. Cai,et al.  Simultaneous determination of mercury, lead and cadmium ions in water using near-infrared spectroscopy with preconcentration by thiol-functionalized magnesium phyllosilicate clay. , 2011, Talanta.

[21]  Alexander Kai-man Leung,et al.  Wavelet: a new trend in chemistry. , 2003, Accounts of chemical research.

[22]  Alan G. Ryder,et al.  Comparison of Derivative Preprocessing and Automated Polynomial Baseline Correction Method for Classification and Quantification of Narcotics in Solid Mixtures , 2006, Applied spectroscopy.

[23]  Kássio M. G. Lima,et al.  Improving the detection limits of near infrared spectroscopy in the determination of aromatic hydrocarbons in water employing a silicone sensing phase , 2007 .

[24]  Miguel de la Guardia,et al.  Vibrational spectroscopy provides a green tool for multi-component analysis , 2010 .

[25]  Xueguang Shao,et al.  Multivariate calibration of near-infrared spectra by using influential variables , 2012 .

[26]  Hongdong Li,et al.  Key wavelengths screening using competitive adaptive reweighted sampling method for multivariate calibration. , 2009, Analytica chimica acta.

[28]  W. Cai,et al.  Simultaneous determination of and in wastewater using near-infrared diffuse reflectance spectroscopy with adsorption preconcentration. , 2011, Analytical methods : advancing methods and applications.

[29]  D. Massart,et al.  Elimination of uninformative variables for multivariate calibration. , 1996, Analytical chemistry.

[30]  Yu Ning,et al.  Simultaneous determination of heavy metal ions in water using near-infrared spectroscopy with preconcentration by nano-hydroxyapatite. , 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[31]  Robert W. Field,et al.  Baseline subtraction using robust local regression estimation , 2001 .

[32]  G. W. Small,et al.  Pure component selectivity analysis of multivariate calibration models from near-infrared spectra. , 2004, Analytical chemistry.