Multivariate curve resolution strategy for non-quadrilinear type 4 third-order/four way liquid chromatography–excitation-emission fluorescence matrix data

Carabajal, Maira; Arancibia, Juan A.; Escandar, Graciela M.

doi:10.1016/j.talanta.2018.07.017

Cited by 18 publications

(6 citation statements)

References 27 publications

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“…124,125 Por último, en un tercer enfoque se propuso el acoplamiento del instrumento cromatográfico a un espectrofotómetro de fluorescencia de barrido rápido, conectando el capilar de salida de la columna de separación a una celda de flujo ubicada en el porta-cubetas del espectrofotómetro. 126,127,128 El correcto modelado de los datos generados es esencial para lograr extraer mayor información de calidad y representativa del caso real de estudio. Para ello, se han aplicado diferentes algoritmos de segundo y tercer orden.…”

Section: Consideraciones Generalesunclassified

Automatic generation of photochemically induced excitation-emission-kinetic four-way data for the highly selective determination of azinphos-methyl in fruit juices

Montemurro

Siano

Culzoni

et al. 2017

Sensors and Actuators B: Chemical

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Section: Consideraciones Generalesunclassified

Automatic generation of photochemically induced excitation-emission-kinetic four-way data for the highly selective determination of azinphos-methyl in fruit juices

Montemurro

Siano

Culzoni

et al. 2017

Sensors and Actuators B: Chemical

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“…This phenomenon occurs as a consequence of the lag between the elution and the fluorescence scanning rates. To cope with these limitations, researchers have implemented novel instrumental configurations [26], developed new spectrometers [27] and introduced new chemometric alternatives [28]. Escandar's group implemented a chromatographic setup that decreased the time dependence effect by reducing the linear flow rate of the mobile phase, incorporating a large inner-diameter tube between the column and the flow-cell [26].…”

Section: Third-order Datamentioning

confidence: 99%

“…LODs: 1.0-1.4 ng mL −1 (validation samples). LODs: 1.3-2.9 ng mL −1 (samples with interferents) [28] Pipemidic acid, marbofloxacin, enoxacin, ofloxacin, norfloxacin, ciprofloxacin, lomefloxacin, danofloxacin, enrofloxacin, sarafloxacin (quinolone antibiotics) in animal tissues (chicken liver, bovine liver and kidney)…”

Section: Third-order/four-way Chromatographic Calibrationmentioning

confidence: 99%

“…While fluorescence matrices are easily obtained in fluorescent systems, their coupling to the chromatographic elution time mode must be carefully evaluated in order to generate a four-way array that complies with the properties required by the selected model for successful data processing [1,28,[93][94][95]. The generation of photoinduced fluorescence in systems with analytes that do not present native fluorescence has been achieved through the incorporation of a UV reactor in the chromatographic equipment [93].…”

Section: Mcr-als U-pls/rtlmentioning

confidence: 99%

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Chromatographic Applications in the Multi-Way Calibration Field

et al. 2021

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In this review, recent advances and applications using multi-way calibration protocols based on the processing of multi-dimensional chromatographic data are discussed. We first describe the various modes in which multi-way chromatographic data sets can be generated, including some important characteristics that should be taken into account for the selection of an adequate data processing model. We then discuss the different manners in which the collected instrumental data can be arranged, and the most usually applied models and algorithms for the decomposition of the data arrays. The latter activity leads to the estimation of surrogate variables (scores), useful for analyte quantitation in the presence of uncalibrated interferences, achieving the second-order advantage. Recent experimental reports based on multi-way liquid and gas chromatographic data are then reviewed. Finally, analytical figures of merit that should always accompany quantitative calibration reports are described.

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“…In some cases, a preprocessing oriented approach is proposed to correct for the lack of fulfillment of the trilinear model, for instance in the case of peak misalignments of the profiles of the same component in the different simultaneously analyzed datasets, 2D warping methodologies or similar methods have been proposed [ 23 , 24 ]. In some other situations, like in liquid chromatography, peak shape changes can occur when strong coelutions are present [ 25 , 26 , 27 , 28 , 29 ]. In these situations, the strict trilinear model is not valid and the data resolution with these methods produces unique profiles far from the true profiles.…”

Section: Introductionmentioning

confidence: 99%

Flexible Implementation of the Trilinearity Constraint in Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) of Chromatographic and Other Type of Data

Zhang

Tauler

2022

Molecules

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Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) can analyze three-way data under the assumption of a trilinear model using the trilinearity constraint. However, the rigid application of this constraint can produce unrealistic solutions in practice due to the inadequacy of the analyzed data to the characteristics and requirements of the trilinear model. Different methods for the relaxation of the trilinear model data requirements have been proposed, like in the PARAFAC2 and in the direct non-trilinear decomposition (DNTD) methods. In this work, the trilinearity constraint of MCR-ALS is adapted to different data scenarios where the profiles of all or some of the components of the system are shifted (not equally synchronized) or even change their shape among different slices in one of their data modes. This adaptation is especially useful in gas and liquid chromatography (GC and LC) and in Flow Injection Analysis (FIA) with multivariate spectroscopic detection. In a first data example, a synthetic LC-DAD dataset is built to investigate the possibilities of the proposed method to handle systematic changes (shifts) in the retention times of the elution profiles and the results are compared with those obtained using alternative methods like ATLD, PARAFAC, PARAFAC2 and DNTD. In a second data example, multiple wine samples were simultaneously analyzed by GC-MS where elution profiles presented large deviations (shifts) in their peak retention times, although they still preserve the same peak shape. Different modelling scenarios are tested and the results are also compared. Finally, in the third example, sample mixtures of acid compounds were analyzed by FIA under a pH gradient and monitored by UV spectroscopy and also examined by different chemometric methods using a different number of components. In this case, however, the departure of the trilinear model comes from the acid base speciation of the system depending on the pH more than from the shifting of the FIA diffusion profiles.

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Multivariate curve resolution strategy for non-quadrilinear type 4 third-order/four way liquid chromatography–excitation-emission fluorescence matrix data

Cited by 18 publications

References 27 publications

Automatic generation of photochemically induced excitation-emission-kinetic four-way data for the highly selective determination of azinphos-methyl in fruit juices

Automatic generation of photochemically induced excitation-emission-kinetic four-way data for the highly selective determination of azinphos-methyl in fruit juices

Chromatographic Applications in the Multi-Way Calibration Field

Flexible Implementation of the Trilinearity Constraint in Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) of Chromatographic and Other Type of Data

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