Three-way PARAFAC decomposition of chromatographic data for the unequivocal identification and quantification of compounds in a regulatory framework

Ortiz, M.C.; Sanllorente, S.; Herrero, Ana M.; Reguera, Celia; Rubio, Laura; Oca, M.L.; Valverde-Som, Lucía; Sánchez, M.S.; Sarabia, L.A.

doi:10.1016/j.chemolab.2020.104003

Cited by 18 publications

(3 citation statements)

References 21 publications

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“…[antioxidant], diisobutyl phthalate (DiBP), bis (2-ethylhexyl) Both models allowed analyte quantitation. The analyzed cases were: presence of interferents with overlapping peaks to the IS and analyte, coeluting compounds which share ions with the IS, retention time shifts from sample to sample, and coelution of interferents [74] Butylated hydroxytoluene (BHT) [antioxidant], diisobutyl phthalate (DiBP)…”

Section: Butylated Hydroxytoluene (Bht)mentioning

confidence: 99%

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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Section: Butylated Hydroxytoluene (Bht)mentioning

confidence: 99%

Chromatographic Applications in the Multi-Way Calibration Field

et al. 2021

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“…However, the non-uniqueness problem can be alleviated or totally avoided in some cases through the intelligent use of the data structure and appropriate constraints when MCR-ALS is used. On the other hand, previous works have demonstrated the usefulness of three-way calibrations based on the PARAFAC (parallel factor analysis) decomposition using chromatographic data obtained with different detectors that provide multivariate signals (mass spectrometers or diode array detectors) [37,39]. PARAFAC versus MCR-ALS respects the position of the data with respect to neighbouring data within the data cube.…”

Section: /27mentioning

confidence: 99%

HPLC-DAD and PARAFAC for the determination of bisphenol-A and another four bisphenols migrating from BPA-free polycarbonate glasses

Ortiz

Sanllorente

2021

Microchemical Journal

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“…PARAFAC was successfully applied to qualitative and quantitative data analysis on excitation emission spectra of fluorescence spectroscopy ( Andersen and Bro, 2003 ; Ortiz et al, 2015 ; Steiner-Browne et al, 2019 ) using data sets structured along excitation wavelength x emission wavelength x samples. Other possible applications are the flow injection analysis (FIA) ( Marsili et al, 2004 ; Niazi et al, 2005 ) and high-performance liquid chromatography (HPLC) runs equipped with multi-variate detector, e.g., diode array detector (DAD) ( Leitão and Esteves Da Silva, 2006 ; García et al, 2007 ) or mass spectrometry (MS) ( Ortiz et al, 2015 ; Ortiz et al, 2020 ).…”

Section: Introductionmentioning

confidence: 99%

Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models

Wegner

Hubbuch

2022

Front. Bioeng. Biotechnol.

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When developping selective crystallization or precipitation processes, biopharmaceutical modalities require empirical screenings and analytics tailored to the specific needs of the target molecule. The multi-way chemometric approach called parallel factor analysis (PARAFAC) coupled with ultraviolet visible light (UV/Vis) spectroscopy is able to predict specific concentrations and spectra from highly structured data sets without the need for calibration samples and reference analytics. These calculated models can provide exploratory information on pure species spectra and concentrations in all analyzed samples by representing one model component with one species. In this work, protein mixtures, monoclonal antibodies, and virus-like particles in chemically defined and complex solutions were investigated in three high-throughput crystallization or precipitation screenings with the aim to construct one PARAFAC model per case. Spectroscopic data sets of samples after the selective crystallization or precipitation, washing, and redissolution were recorded and arranged into a four-dimensional data set per case study. Different reference analytics and pure species spectra served as validation. Appropriate spectral preprocessing parameters were found for all case studies allowing even the application of this approach to the third case study in which quantitative concentration analytics are missing. Regardless of the modality or the number of species present in complex solutions, all models were able to estimate the specific concentration and find the optimal process condition regarding yield and product purity. It was shown that in complex solutions, species demonstrating similar phase behavior can be clustered as one component and described in the model. PARAFAC as a calibration-free approach coupled with UV/Vis spectroscopy provides a fast overview of species present in complex solution and of their concentration during selective crystallization or precipitation, washing, and redissolution.

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Three-way PARAFAC decomposition of chromatographic data for the unequivocal identification and quantification of compounds in a regulatory framework

Cited by 18 publications

References 21 publications

Chromatographic Applications in the Multi-Way Calibration Field

Chromatographic Applications in the Multi-Way Calibration Field

HPLC-DAD and PARAFAC for the determination of bisphenol-A and another four bisphenols migrating from BPA-free polycarbonate glasses

Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models

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