Achieving second order advantage with multi-way partial least squares and residual bi-linearization with total synchronous fluorescence data of monohydroxy-polycyclic aromatic hydrocarbons in urine samples

    Authors

    K. Calimag-Williams; G. Knobel; H. C. Goicoechea;A. D. Campiglia

    Comments

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    Abbreviated Journal Title

    Anal. Chim. Acta

    Keywords

    Polycyclic Aromatic hydrocarbons; Metabolites; Urine; Total synchronous; fluorescence; spectroscopy; Chemometrics; MULTIVARIATE CALIBRATION; LIQUID-CHROMATOGRAPHY; MASS-SPECTROMETRY; METABOLITES; 1-HYDROXYPYRENE; EXTRACTION; EXPOSURE; PHASE; QUANTIFICATION; SPECTROSCOPY; Chemistry, Analytical

    Abstract

    An attractive approach to handle matrix interference in samples of unknown composition is to generate second-or higher-order data formats and process them with appropriate chemometric algorithms. Several strategies exist to generate high-order data in fluorescence spectroscopy, including wavelength time matrices, excitation-emission matrices and time-resolved excitation-emission matrices. This article tackles a different aspect of generating high-order fluorescence data as it focuses on total synchronous fluorescence spectroscopy. This approach refers to recording synchronous fluorescence spectra at various wavelength offsets. Analogous to the concept of an excitation-emission data format, total synchronous data arrays fit into the category of second-order data. The main difference between them is the non-bilinear behavior of synchronous fluorescence data. Synchronous spectral profiles change with the wavelength offset used for sample excitation. The work presented here reports the first application of total synchronous fluorescence spectroscopy to the analysis of monohydroxy-polycyclic aromatic hydrocarbons in urine samples of unknown composition. Matrix interference is appropriately handled by processing the data either with unfolded-partial least squares and multi-way partial least squares, both followed by residual bi-linearization. (C) 2013 Elsevier B.V. All rights reserved.

    Journal Title

    Analytica Chimica Acta

    Volume

    811

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    60

    Last Page

    69

    WOS Identifier

    WOS:000329978700008

    ISSN

    0003-2670

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