Closure constraint in multivariate curve resolution
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DOI: 10.1002/cem.2975
Abstract: Multivariate curve resolution techniques try to estimate physically and/or chemically meaningful profiles underlying a set of chemical or related measurements. However, the estimation of profiles is not generally unique and it is often complicated by… read more here.
Keywords: closure constraint; curve resolution; constraint;
Trilinear self‐modeling curve resolution using Borgen‐Rajkó plot
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemometrics"
DOI: 10.1002/cem.3161
Abstract: Modern analytical instruments provide measurement data arrays with full of hidden and redundant information. Multivariate curve resolution (MCR) techniques decompose data set to physic‐chemically meaningful abstract profiles. On the other hand, for such data matrices,… read more here.
Keywords: resolution; borgen rajk; curve resolution; self modeling ... See more keywords
Chemometrics-assisted chromatographic fingerprinting: An illicit methamphetamine case study.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of separation science"
DOI: 10.1002/jssc.201601313
Abstract: The volatile chemical constituents in complex mixtures can be analyzed using gas chromatography with mass spectrometry. This analysis allows the tentative identification of diverse impurities of an illicit methamphetamine sample. The acquired two-dimensional data of… read more here.
Keywords: chemometrics assisted; methamphetamine; curve resolution; illicit methamphetamine ... See more keywords
Untargeted assignment and automatic integration of 1H NMR metabolomic datasets using a multivariate curve resolution approach.
Sign Up to like & getrecommendations! Published in 2017 at "Analytica chimica acta"
DOI: 10.1016/j.aca.2017.02.010
Abstract: In this article, we propose the use of the Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS) chemometrics method to resolve the 1H NMR spectra and concentration of the individual metabolites in their mixtures in… read more here.
Keywords: multivariate curve; curve resolution; mcr als;
Towards enhanced metabolomic data analysis of mass spectrometry image: Multivariate Curve Resolution and Machine Learning.
Sign Up to like & getrecommendations! Published in 2018 at "Analytica chimica acta"
DOI: 10.1016/j.aca.2018.02.031
Abstract: Large amounts of data are generally produced from mass spectrometry imaging (MSI) experiments in obtaining the molecular and spatial information of biological samples. Traditionally, MS images are constructed using manually selected ions, and it is… read more here.
Keywords: data analysis; msi; analysis; multivariate curve ... See more keywords
On second-order calibration based on multivariate curve resolution in the presence of highly overlapped profiles.
Sign Up to like & getrecommendations! Published in 2020 at "Analytica chimica acta"
DOI: 10.1016/j.aca.2019.10.053
Abstract: Multivariate curve resolution has been applied to both simulated and experimental data sets where high or even complete overlapping occurs between component profiles in one data mode. It is shown that rotational ambiguity exists in… read more here.
Keywords: multivariate curve; curve resolution; second order; presence ... See more keywords
Dissolution of surfactant mixtures investigated through hyperspectral imaging and multivariate curve resolution
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DOI: 10.1016/j.ces.2019.115378
Abstract: Abstract Linear solvent penetration experiments are used to study the dissolution of mixed surfactant pastes consisting of two surfactants and water by means of confocal Raman microscopy. During the experiment, Raman spectra were collected along… read more here.
Keywords: hyperspectral imaging; microscopy; multivariate curve; dissolution ... See more keywords
Comparative multivariate curve resolution study in the area of feasible solutions
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DOI: 10.1016/j.chemolab.2017.02.002
Abstract: Abstract Multivariate curve resolution (MCR) methods as MCR-ALS, ReactLab, the peak group analysis and SVD-based hard-modeling methods differ in their algorithms and the underlying optimization procedures. These differences include variants in the implementation of the… read more here.
Keywords: multivariate curve; area feasible; curve resolution; feasible solutions ... See more keywords
Investigation of the photodegradation profile of tamoxifen using spectroscopic and chromatographic analysis and multivariate curve resolution
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DOI: 10.1016/j.chemolab.2018.01.011
Abstract: Abstract Photodegradation of tamoxifen (TAM) is investigated by chemometric analysis of the multiset data obtained by LC-DAD/MS and UV spectrophotometry. A hydroalcoholic solution of TAM was submitted to photodegradation by means of a dedicate irradiation… read more here.
Keywords: resolution; photodegradation; analysis; multivariate curve ... See more keywords
Introducing the monotonicity constraint as an effective chemistry-based condition in self-modeling curve resolution
Sign Up to like & getrecommendations! Published in 2019 at "Chemometrics and Intelligent Laboratory Systems"
DOI: 10.1016/j.chemolab.2019.04.002
Abstract: Abstract The results by soft modeling multivariate curve resolution methods often are not unique and are questionable because of the rotational ambiguity. It means a range of feasible solutions equally fits experimental data and fulfills… read more here.
Keywords: chemistry; curve resolution; chemistry based; monotonicity ... See more keywords
On the restrictiveness of equality constraints in multivariate curve resolution
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DOI: 10.1016/j.chemolab.2020.103942
Abstract: Abstract Multivariate curve resolution methods suffer from the non-uniqueness of the solutions of the nonnegative matrix factorization problem. The solution ambiguity can be considerably reduced by equality constraints in the form of known spectra or… read more here.
Keywords: multivariate curve; restrictiveness equality; equality constraints; curve resolution ... See more keywords