Three‐way multivariate curve resolution applied to speciation of acid–base and thermal unfolding transitions of an alternating polynucleotide

Vives, M.; Gargallo, Raimundo; Tauler, R.

doi:10.1002/1097-0282(200112)59:7<477::aid-bip1053>3.0.co;2-#

Cited by 4 publications

(2 citation statements)

References 30 publications

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“…Recent developments and improvements in analytical tools and chemometric methods have provided many advantages in extracting the simultaneous analytical information contained in spectra and have led to the development of fluorescence spectroscopy techniques. Excitation–emission fluorescence matrix (EEFM) spectroscopy , provides a set of emission spectra recorded at several excitation wavelengths that is used to characterize the analytes in multicomponent mixtures because of its straightforward manner, sensitivity, and capability to create “fingerprints” for the identification of all fluorophores in the sample. , EEFM data are three-way data matrices of dimension sample × (excitation × emission) that can be analyzed using multivariate analysis methods such as multivariate curve resolution-alternating least squares (MCR-ALS) , and parallel factor analysis (PARAFAC) algorithms for the simultaneous identification and quantification of the fluorescent components in the complex mixtures. The MCR-ALS algorithm is based on a bilinear decomposition method, which decomposes instrumental response data into two reduced size matrices with chemical and physical information of the studied system.…”

Section: Introductionmentioning

confidence: 99%

Multiplex Detection of Antibiotic Residues in Milk: Application of MCR-ALS on Excitation–Emission Matrix Fluorescence (EEMF) Data Sets

et al. 2022

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The presence of antibiotics and their metabolites in milk and dairy products is a serious concern because of their harmful effects on human health. In the current study, a novel synergistic bimetallic nanocluster with gold and silver as an emission fluorescence probe was investigated for the simultaneous determination of tetracycline (TC), ampicillin (AMP), and sulfacetamide (SAC) antibiotics in the milk samples using excitation−emission matrix fluorescence (EEMF) spectroscopy. The multivariate curve resolution-alternating least squares (MCR-ALS) method was implemented to analyze augmented EEMF data sets to quantify the multicomponent systems in the presence of interferences with considerable spectral overlap. A pseudounivariate calibration curve of the resolved emission spectra intensity against the concentration of the mentioned antibiotics was linear in the range of 5−5000 ng mL −1 for AMP and 50−5000 ng mL −1 for TC and SAC. The calculated values of the limit of detection ranged between 1.4 and 14.6 ng mL −1 with a relative standard deviation (RSD) of less than 4.9%. The obtained results show that the EEMF/MCR-ALS methodology using an emission fluorescence probe is a powerful tool for the simultaneous quantification of TC, AMP, and SAC in complex matrices with highly overlapped spectra.

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Section: Introductionmentioning

confidence: 99%

Multiplex Detection of Antibiotic Residues in Milk: Application of MCR-ALS on Excitation–Emission Matrix Fluorescence (EEMF) Data Sets

et al. 2022

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“…This craze is explained by the potential of these methods which can extract simultaneously pure concentration and spectral profiles from the spectral data matrix with no prior knowledge. These methods are thus found in numerous direct applications of spectroscopy like FT-MIR spectroscopy, − FT-NIR spectroscopy, − Raman spectroscopy, − UV−vis spectroscopy, − circular dichroism spectroscopy, − mass spectrometry, − NMR spectroscopy, − fluorescence spectroscopy, − electron spectroscopy, ... or in indirect applications where spectroscopies are used for detection purposes such as in liquid and gas chromatography or flow injection analysis . In fact all these analytical techniques and curve resolution methods are generally used for equilibria or kinetic surveys i.e., for time scale experiments.…”

Section: Introductionmentioning

confidence: 99%

Multivariate Curve Resolution Methods in Imaging Spectroscopy: Influence of Extraction Methods and Instrumental Perturbations

Duponchel

Elmi-Rayaleh

Ruckebusch

et al. 2003

J. Chem. Inf. Comput. Sci.

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Imaging spectroscopy is becoming a key field of analytical chemistry. In the face of more and more complex samples, we actually need accurate microscopic insight. Nowadays, the methods used to produce concentration maps of the pure compounds from spectral data sets are based on the classical univariate approach although multivariate approaches are sometimes investigated. But in any case, the analytical quality of the chemical images thus provided cannot be discussed since no reference methods are at our disposal. Thus the proposed research focuses on the application of multivariate methods such as Orthogonal Projection Approach (OPA), SIMPLE-to-use Self-modeling Mixture Analysis (SIMPLISMA), Multivariate Curve Resolution -Alterning Least Squares (MCR-ALS), and Positive Matrix Factorization (PMF) for imaging spectroscopy. A systematic and quantitative characterization of the accuracy of spectra and images extraction is investigated on midinfrared spectral data sets. Of special interest is the influence of instrumental perturbations such as noise and spectral shift on the extraction ability to access the algorithm's robustness.

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Synthesis, stability, and protonation studies of a self‐complementary dodecamer containing the modified nucleoside 2′‐deoxyzebularine

et al. 2003

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The nucleoside 2'-deoxyzebularine (K) was incorporated into the self-complementary dodecamer 5'-CGTACGKGTACG-3' by solid-phase 2-cyanoethylphosphoramidite chemistry using dimethoxytrityl (DMT) as the 5'-hydroxyl protecting group. Standard synthesis cycles using trichloroacetic acid and short ammonia treatment (50 degrees C for 30 min) were found to be the optimal conditions to obtain the desired dodecamer with minimum acid and basic degradation of the acid- and base-sensitive 2-pyrimidinone residue. The protonation equilibria of the K nucleoside and of the dodecamer at 37 degrees C were studied by means of spectroscopically monitored titrations. For the K nucleoside, a pK(a) value of 3.13 +/- 0.09 was obtained. For the dodecamer, four acid-base species were found in the pH range 2-12, with pK(a) values of 9.60 +/- 0.07, 4.46 +/- 0.16, and 2.87 +/- 0.19. Melting experiments were carried out to confirm the proposed acid-base concentration profiles. Finally, kinetic experiments were also carried out at several pH values to evaluate the stability of the K nucleoside and of the dodecamer. An increased stability was shown by the K nucleoside when incorporated into the dodecamer. Multivariate methods based on both hard- and soft-modeling were applied for the analysis of spectroscopic data, allowing the estimation of concentration profiles and pure spectra.

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Three‐way multivariate curve resolution applied to speciation of acid–base and thermal unfolding transitions of an alternating polynucleotide

Cited by 4 publications

References 30 publications

Multiplex Detection of Antibiotic Residues in Milk: Application of MCR-ALS on Excitation–Emission Matrix Fluorescence (EEMF) Data Sets

Multiplex Detection of Antibiotic Residues in Milk: Application of MCR-ALS on Excitation–Emission Matrix Fluorescence (EEMF) Data Sets

Multivariate Curve Resolution Methods in Imaging Spectroscopy: Influence of Extraction Methods and Instrumental Perturbations

Synthesis, stability, and protonation studies of a self‐complementary dodecamer containing the modified nucleoside 2′‐deoxyzebularine

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