EEMlab: A graphical user-friendly interface for fluorimetry experiments based on the drEEM toolbox

Abstract Fluorescence has been widely employed for the characterization of organic matter. In particular, excitation emission matrixes (EEM) provide important qualitative information on its composition. However, the application of this technique is limited by the mathematical complexity involved, which requires the use of PARAFAC for deconvolution of the EEM in their components. To overcome the numerical problem specific MATLAB toolboxes for the PARAFAC deconvolution have been implemented (e.g. drEEM). This toolbox is widely used by the scientific community but its intrinsic complexity in terms of programming knowledge makes it difficult to use. In this regard and in order to facilitate the first approximation to the PARAFAC programming problem, this paper describes and offers to the community the EEMlab software application: a graphical user-firendly interface for fluorimetry experiments based on the drEEM toolbox. The interface is developed in order to facilitate not only the intuitive use of the drEEM (no previous MATLAB knowledge is needed) but also to automate many repetitive tasks (as the data load or the modeling loop) or even to manage the different formats of files being produced by all the devices involved in the process. In order to validate the EEMlab, the same experiment documented by the drEEM is reproduced. In addition, the EEMlab is tested again with conducting a new fluorimetry experiment and the results are presented at the end of the paper. Finally to appoint a reference to the public web site pabmitor.webs.upv.es/eemlab in where all the components of the EEMlab GUI (software, tutorial and datasets) are publicly available to the readers.

[1]  Rasmus Bro,et al.  Fluorescence spectroscopy coupled with PARAFAC and PLS DA for characterization and classification of honey. , 2015, Food chemistry.

[2]  R. Bro,et al.  Practical aspects of PARAFAC modeling of fluorescence excitation‐emission data , 2003 .

[3]  R. Spencer,et al.  Characterization of dissolved organic matter from source to sea using fluorescence and absorbance spectroscopy. , 2004, The Science of the total environment.

[4]  Sarah A. Green,et al.  Optical absorption and fluorescence properties of chromophoric dissolved organic matter in natural waters , 1994 .

[5]  B. Kowalski,et al.  Theory of analytical chemistry , 1994 .

[6]  A. Mishra,et al.  Analysis of dilute aqueous multifluorophoric mixtures using excitation-emission matrix fluorescence (EEMF) and total synchronous fluorescence (TSF) spectroscopy: a comparative evaluation. , 2013, Talanta.

[7]  J. Hur,et al.  Occurrence and behaviors of fluorescence EEM-PARAFAC components in drinking water and wastewater treatment systems and their applications: a review , 2015, Environmental Science and Pollution Research.

[8]  R. Bro PARAFAC. Tutorial and applications , 1997 .

[9]  R. Tauler,et al.  Application of multivariate curve resolution alternating least squares (MCR-ALS) to the quantitative analysis of pharmaceutical and agricultural samples. , 2008, Talanta.

[10]  Rasmus Bro,et al.  Multivariate autofluorescence of intact food systems. , 2006, Chemical reviews.

[11]  A. J. Lawaetz,et al.  Fluorescence Intensity Calibration Using the Raman Scatter Peak of Water , 2009, Applied spectroscopy.

[12]  Keshav Kumar,et al.  Application of ‘multivariate curve resolution alternating least square (MCR–ALS)’ analysis to extract pure component synchronous fluorescence spectra at various wavelength offsets from total synchronous fluorescence spectroscopy (TSFS) data set of dilute aqueous solutions of fluorophores , 2012 .

[13]  R. Bro,et al.  Characterizing dissolved organic matter fluorescence with parallel factor analysis: a tutorial , 2008 .

[14]  T. Larsson,et al.  Correction of inner-filter effect in fluorescence excitation-emission matrix spectrometry using Raman scatter. , 2007, Analytica chimica acta.

[15]  Vincent Baeten,et al.  Evaluation of the overall quality of olive oil using fluorescence spectroscopy. , 2015, Food chemistry.

[16]  Christopher W. Brown,et al.  Exploring the limits of dissolved organic matter fluorescence for determining seawater sources and ballast water exchange on the US Pacific coast , 2013 .

[17]  Dongsheng Wang,et al.  Study of the pH influence on the optical properties of dissolved organic matter using fluorescence excitation-emission matrix and parallel factor analysis , 2013 .

[18]  P. Coble Characterization of marine and terrestrial DOM in seawater using excitation-emission matrix spectroscopy , 1996 .

[19]  G. Gagnon,et al.  Prediction of disinfection by-product formation in drinking water via fluorescence spectroscopy , 2016 .

[20]  J. Seidel,et al.  Using fluorescence spectroscopy EEM to evaluate the efficiency of organic matter removal during coagulation-flocculation of a tropical surface water (Agbo reservoir). , 2009, Journal of hazardous materials.

[21]  J. Lakowicz Principles of fluorescence spectroscopy , 1983 .

[22]  F. Vagliasindi,et al.  Monitoring the Behavior of Emerging Contaminants in Wastewater-Impacted Rivers Based on the Use of Fluorescence Excitation Emission Matrixes (EEM). , 2017, Environmental science & technology.

[23]  Jens Petter Wold,et al.  Front-face fluorescence spectroscopy: A new tool for control in the wine industry , 2011 .

[24]  M. Wedborg,et al.  Multivariate evaluation of the fluorescence of aquatic organic matter , 2001 .

[25]  K. Booksh,et al.  Fluorescence excitation-emission matrix regional integration to quantify spectra for dissolved organic matter. , 2003, Environmental science & technology.

[26]  R. Bro,et al.  EEMizer: Automated modeling of fluorescence EEM data , 2011 .

[27]  Rocío Ríos-Reina,et al.  Characterization and authentication of Spanish PDO wine vinegars using multidimensional fluorescence and chemometrics. , 2017, Food chemistry.

[28]  P. Doran,et al.  Spectrofluorometric characterization of dissolved organic matter for indication of precursor organic material and aromaticity , 2001 .

[29]  M. P. Callao,et al.  Analytical applications of second-order calibration methods. , 2008, Analytica chimica acta.

[30]  K. Rurack,et al.  Traceability in Fluorometry: Part II. Spectral Fluorescence Standards , 2005, Journal of Fluorescence.

[31]  W. Seitz,et al.  Fluorescence quenching method for determining equilibrium constants for polycyclic aromatic hydrocarbons binding to dissolved humic materials , 1986 .

[32]  U. Resch-Genger,et al.  The Calibration Kit Spectral Fluorescence Standards—A Simple and Certified Tool for the Standardization of the Spectral Characteristics of Fluorescence Instruments , 2006, Journal of Fluorescence.

[33]  N. Korf,et al.  Standardization of fluorescence excitation-emission-matrices in aquatic milieu. , 2011, Talanta.

[34]  Alejandro C. Olivieri,et al.  Unfolded partial least-squares with residual quadrilinearization: A new multivariate algorithm for processing five-way data achieving the second-order advantage. Application to fourth-order excitation-emission-kinetic-pH fluorescence analytical data , 2011 .

[35]  A. Baker,et al.  Fluorescence spectroscopy for wastewater monitoring: A review. , 2016, Water research.

[36]  K. Murphy,et al.  Measurement of dissolved organic matter fluorescence in aquatic environments: an interlaboratory comparison. , 2010, Environmental science & technology.