Application of PARAFAC for calibration with excitation-emission matrix fluorescence spectra of three classes of environmental pollutants

Abstract

Parallel factor analysis (PARAFAC) is applied to three calibrations of a field‐portable, cuvette‐based, single‐measurement, excitation–emission matrix fluorometer. In the first example the fluorometer is calibrated based on interactions between a non‐fluorescent DDT‐type pesticide and a fluorescent dye. PARAFAC is employed to deconvolve the fluorescence profiles of dissociated and complexed dye states. Calibration is performed based on the intensity of dye–pesticide fluorescence. In the second example, weighted PARAFAC (W‐PARAFAC) is applied to determination of three polynuclear aromatic hydrocarbons (PAHs). The weighted algorithm is required to incorporate saturated channels of the CCD detector into the calibration model. In the third example, W‐PARAFAC is applied to calibration of two carbamate pesticides. The weighted algorithm is required to account for Rayleigh and Raman scattering overlapping with the fluorescence spectra. For theses three applications, parts‐per‐trillion to parts‐per‐billion detection limits are observed in aqueous solutions. Copyright © 2000 John Wiley & Sons, Ltd.

Practical aspects of PARAFAC modeling of fluorescence excitation‐emission data

“…It was shown that tryptophan and tyrosine and also high molecular weight Maillard reaction polymers and polyphenolic compounds were important fluorophores. In an investigation of the interactions between a nonfluorescent DDT-type pesticide and a fluorescent dye, PARAFAC was employed to find the fluorescence profiles of complexed dye states [9]. Furthermore, the ability to quantify trace pesticides and polycyclic aromatic hydrocarbons by fluorescence spectroscopy and PARAFAC modeling was investigated by Jiji et al [10].…”

Determination of Daunomycin in Human Plasma and Urine by Using an Interference-free Analysis of Excitation-Emission Matrix Fluorescence Data with Second-Order Calibration

“…The PARAFAC algorithm proposed by Harshman 34 is a representative method of the third group. These have successfully solved many practical problems, such as environmental monitoring, 41 the analysis of biological samples, 42,43 and the quantitation of drugs. 44 Several algorithms 18,25,[35][36][37][38][39][40] proposed recently were compared by Faber et al 45 Their results showed that the developments of three-way data analysis and second-order calibration are still indispensable.…”

Fluorescence measurements for evaluating the application of multivariate analysis techniques to optically thick environments.

“…Fluorescence excitation-emission data are utilized in the fields of medicine [1] and analytical chemistry [2], as well as for scientific studies focused on the environment [3], defense/security [4], and energy [5]. Specifically relating to energy research, Sandia has recently begun an effort to characterize the fluorescence signatures of bulk algal samples for assessment of both local and remote approaches for appraisal of algal health for biofuel production [6].…”