A new efficient method for determining the number of components in PARAFAC models

Bro, Rasmus; Kiers, Henk A.L.

doi:10.1002/cem.801

Cited by 1,118 publications

(761 citation statements)

References 18 publications

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“…The core consistency diagnostic (CORCONDIA), which is an index that measures the degree of trilinearity of the experimental data tensor, was developed by B ro and K iers [48 ]. This index assesses the similarity between the imposed superdiagonal tensor T of ones of the PARAFAC model and the least squares-fitted core tensor G, which is formed by the loading vectors of PARAFAC obtained from a Tucker3 model:…”

Section: Four-w Ay Pa R a Fa C Decompositionmentioning

confidence: 99%

Standard addition method based on four-way PARAFAC decomposition to solve the matrix interferences in the determination of carbamate pesticides in lettuce using excitation–emission fluorescence data

Rubio

Sarabia

Ortiz

2015

Talanta

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Section: Four-w Ay Pa R a Fa C Decompositionmentioning

confidence: 99%

Standard addition method based on four-way PARAFAC decomposition to solve the matrix interferences in the determination of carbamate pesticides in lettuce using excitation–emission fluorescence data

Rubio

Sarabia

Ortiz

2015

Talanta

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“…The Core Consistency Index, CORCONDIA, has been developed for this purpose in ref. [43]. Its description and some details of its practical use are below.…”

Section: Core Consistency Diagnosticmentioning

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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“…This number can be determined based on several criteria as, for example, visual appearance, explained variance (R 2 ), core consistency diagnostic (CORCONDIA), among others. [32][33][34] In this work, the number of components was assessed on the basis of three criteria: explained variance, CORCONDIA and lack of fit (LOF) of the models.…”

Section: Data Modelingmentioning

confidence: 99%

“…More detailed information can be seen in elsewhere. 33 In complex biological matrices, the determination of the number of factors by CORCONDIA is sometimes elusive and cannot be automated. 35 In this sense, the appropriate number of factors should be evaluated by other criteria.…”

Section: Data Modelingmentioning

confidence: 99%

The violacein biosynthesis monitored by multi-wavelength fluorescence spectroscopy and by the PARAFAC method

Dantas¹,

Volpe²,

Durán³

et al. 2012

J. Braz. Chem. Soc.

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A obtenção de informações sobre uma rota biossintética é um procedimento complexo e trabalhoso. Neste sentido, o presente trabalho apresenta uma nova abordagem para a análise inicial da biossíntese de produtos naturais fluorescentes usando a biossíntese da violaceína como exemplo. Para tanto, uma cultura da Chromobacterium violaceum foi inoculada em um biorreator de onde alíquotas eram retiradas a cada 2 h para posterior análise por espectroscopia de fluorescência 2D. As matrizes de emissão-excitação obtidas demonstraram o comportamento dinâmico dos sinais de fluoróforos que são consumidos e produzidos pela bactéria. Estes sinais foram resolvidos pelo método PARAFAC (análise paralela de fatores) perfazendo um total de seis espécies químicas. O triptofano e a violaceína foram identificados por comparação espectral. A identificação dos outros fluoróforos mostrou-se a etapa crítica devido à falta de banco de dados de produtos naturais fluorescentes para comparação. Por fim, esta metodologia apresenta um grande potencial para fornecer informações da biossíntese de produtos naturais.Obtaining information about a biosynthetic pathway is a complex and laborious procedure. In this sense, this work presents a new approach for the initial analysis of the biosynthesis of fluorescent natural products using as example the violacein biosynthesis. For this, a culture of Chromobacterium violaceum was grown in a bioreactor from which aliquots were collected every 2 h for subsequent analysis by multi-wavelength fluorescence spectroscopy. The excitation-emission matrices demonstrated the dynamic behavior of the fluorophores signal that are consumed and produced by the bacterium. These signals were resolved by PARAFAC (parallel factor analysis) method totalizing six pure components. Tryptophan and violacein were identified by comparison to spectra available in the literature. The identification of other fluorophores was critical step due to the lack of a database of fluorescent natural products to compare spectra. Finally, this methodology has great potential to achieve a deeper insight into the biosynthesis of natural products.

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A new efficient method for determining the number of components in PARAFAC models

Cited by 1,118 publications

References 18 publications

Standard addition method based on four-way PARAFAC decomposition to solve the matrix interferences in the determination of carbamate pesticides in lettuce using excitation–emission fluorescence data

Standard addition method based on four-way PARAFAC decomposition to solve the matrix interferences in the determination of carbamate pesticides in lettuce using excitation–emission fluorescence data

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

The violacein biosynthesis monitored by multi-wavelength fluorescence spectroscopy and by the PARAFAC method

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