title: New background correction approach based on polynomial regressions for on-line liquid chromatography-Fourier transform infrared spectrometry.
abstract: In the present study a new approach for the chemometric background correction in on-line gradient LC-FTIR is introduced. For this purpose, the spectral changes of the elution mixture during gradient elution were analyzed applying 2D correlation spectroscopy. The fundamentals of the new background correction algorithm, based on polynomial fits calculated from a reference spectra matrix (Polyfit-RSM method) are explained. The Polyfit-RSM approach was applied on blank gradient runs as well as on LC-FTIR data obtained from the injection of a soft drink sample using acetonitrile:water as eluent. Results found were critically assessed and compared to those obtained by two previous background correction methods which are likewise based on the use of a reference spectra matrix (RSM). The Polyfit-RSM method provided lower noise levels throughout the whole spectral range than other alternative background correction methods, an excellent recovery of analyte spectra as well as chromatograms with a low noise level and also free from baseline shifts. A significant finding, which implies a major advantage for the practical applicability of the algorithm, is that the size of the RSMs can be reduced without affecting the accuracy of the correction method.
authors.affiliation: Department of Analytical Chemistry, Universitat de València, Edifici Jeroni Muñoz, Burjassot, Valencia, Spain.
authors.forename: Julia
authors.initials: J
authors.lastname: Kuligowski
authors.forename: Guillermo
authors.initials: G
authors.lastname: Quintás
authors.forename: Salvador
authors.initials: S
authors.lastname: Garrigues
authors.forename: Miguel
authors.initials: M
authors.lastname: de la Guardia
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D000465:Algorithms; D001628:Beverages / Q000032:analysis; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D016018:Least-Squares Analysis; D012044:Regression Analysis; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D014867:Water / Q000737:chemistry
chemical_list: D000097:Acetonitriles; D014867:Water; C032159:acetonitrile