Practical aspects of PARAFAC modeling of fluorescence excitation‐emission data

Andersen, Charlotte Uggerhøj; Bro, Rasmus

doi:10.1002/cem.790

Cited by 549 publications

(331 citation statements)

References 32 publications

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“…Therefore, such samples need to be identified and excluded from the modeling step. Some suggestions of how to find outlying samples in three-way data which work very well in very specific situations, but are not sufficient for general cases, can be found in the literature [12,13]. Recently, Engelen and Hubert [1] have proposed a robust PARAFAC method dedicated to provide a model that fits the majority of the data and is not hampered by outlying samples.…”

Section: Introductionmentioning

confidence: 99%

A fully robust PARAFAC method for analyzing fluorescence data

Engelen

Frosch

Jørgensen

2009

Journal of Chemometrics

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Parallel factor analysis (PARAFAC) is a widespread method for modeling fluorescence data by means of an alternating least squares procedure. Consequently, the PARAFAC estimates are highly influenced by outlying excitation-emission landscapes (EEM) and element-wise outliers, like for example Raman and Rayleigh scatter. Recently, a robust PARAFAC method that circumvents the harmful effects of outlying samples has been developed. For removing the scatter effects on the final PARAFAC model, different techniques exist. Newly, an automated scatter identification tool has been constructed. However, there still exists no robust method for handling fluorescence data encountering both outlying EEM landscapes and scatter. In this paper, we present an iterative algorithm where the robust PARAFAC method and the scatter identification tool are alternately performed. A fully automated robust PARAFAC method is obtained in that way. The method is assessed by means of simulations and a laboratory-made data set.

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Section: Introductionmentioning

confidence: 99%

A fully robust PARAFAC method for analyzing fluorescence data

Engelen

Frosch

Jørgensen

2009

Journal of Chemometrics

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“…The benefit of using methods like parallel factor analysis (PARAFAC) [81,88,89] or Multivariate Curve Resolution (MCR) [90][91][92][93] for the analysis of MDF data is that, under favourable conditions (i.e. minimal IFE and FRET), they can extract the excitation and emission profiles of some or all of the most significant fluorophores contributing to the measured emission.…”

Section: Component Resolution and Analysismentioning

confidence: 99%

Calibration, standardization, and quantitative analysis of multidimensional fluorescence (MDF) measurements on complex mixtures (IUPAC Technical Report)

Ryder

Stedmon

Harrit

et al. 2017

Pure and Applied Chemistry

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This IUPAC Technical Report describes and compares the currently applied methods for the calibration and standardization of multi-dimensional fluorescence (MDF) spectroscopy data as well as recommendations on the correct use of chemometric methods for MDF data analysis. The paper starts with a brief description of the measurement principles for the most important MDF techniques and a short introduction to the most important applications. Recommendations are provided for instrument calibration, sample preparation and handling, and data collection, as well as the proper use of chemometric data analysis methods.

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“…(2). Considering the structure of equation (3), it is clear that a PARAFAC model is a special case of Tucker3 model with a (F × F × F) tensor T = (t pqr ) having ones in the superdiagonal (t pqr =1 if p=q=r) and zeros outside.…”

Section: /12mentioning

confidence: 99%

“…An alternative is the use of excitation-emission fluorescence matrices (EEMs) coupled with chemometric methods that exhibit the secondorder property. Thus, the identification and quantification of the analytes of interest are possible even in the presence of non-calibrated interferences [2]. Several chemometric methods with the second-order property have been applied to EEM matrices to solve these difficulties.…”

Section: Introductionmentioning

confidence: 99%

Identification and quantification of carbamate pesticides in dried lime tree flowers by means of excitation-emission molecular fluorescence and parallel factor analysis when quenching effect exists

Rubio

Ortiz

Sarabia

2014

Analytica Chimica Acta

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Please cite this article as: L.Rubio, M.C.Ortiz, L.A.Sarabia, Identification and quantification of carbamate pesticides in dried lime tree flowers by means of excitationemission molecular fluorescence and parallel factor analysis when quenching effect exists, Analytica Chimica Acta http://dx.doi.org/10. 1016/j.aca.2014.02.008 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. HighlightsHIGHLIGHTS ► Determination of carbamate pesticides in dried lime tree flowers by EEM and PARAFAC ► Quenching effect and overlapping spectra are solved by three way techniques ► The second order property of PARAFAC decomposition is useful to solve problems in EEM ► Using PARAFAC to select the adequate dilution that minimizes the quenching effect ► A procedure to choose a D-optimal design for a multi-analyte standard addition method Abstract A non-separative, fast and inexpensive spectrofluorimetric method based on the second order calibration of excitation-emission fluorescence matrices (EEMs) was proposed for the determination of carbaryl, carbendazim and 1-naphthol in dried lime tree flowers. The trilinearity property of three-way data was used to handle the intrinsic fluorescence of lime flowers and the difference in the fluorescence intensity of each analyte. It also made possible to identify unequivocally each analyte. Trilinearity of the data tensor guarantees the uniqueness of the solution obtained through parallel factor analysis (PARAFAC), so the factors of the decomposition match up with the analytes. In addition, an experimental procedure was proposed to identify, with three-way data, the quenching effect produced by Page 2 of 40 A c c e p t e d M a n u s c r i p t 2/4 the fluorophores of the lime flowers. This procedure also enabled the selection of the adequate dilution of the lime flowers extract to minimize the quenching effect so the three analytes can be quantified. Finally, the analytes were determined using the standard addition method for a calibration whose standards were chosen with a D-optimal design.The three analytes were unequivocally identified by the correlation between the pure spectra and the PARAFAC excitation and emission spectral loadings. The trueness was established by the accuracy line "calculated concentration versus added concentration" in all cases.

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Practical aspects of PARAFAC modeling of fluorescence excitation‐emission data

Cited by 549 publications

References 32 publications

A fully robust PARAFAC method for analyzing fluorescence data

A fully robust PARAFAC method for analyzing fluorescence data

Calibration, standardization, and quantitative analysis of multidimensional fluorescence (MDF) measurements on complex mixtures (IUPAC Technical Report)

Identification and quantification of carbamate pesticides in dried lime tree flowers by means of excitation-emission molecular fluorescence and parallel factor analysis when quenching effect exists

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