Search results for "Multivariate curve resolution"
showing 3 items of 3 documents
MCR-ALS on metabolic networks: Obtaining more meaningful pathways
2015
[EN] With the aim of understanding the flux distributions across a metabolic network, i.e. within living cells, Principal Component Analysis (PCA) has been proposed to obtain a set of orthogonal components (pathways) capturing most of the variance in the flux data. The problems with this method are (i) that no additional information can be included in the model, and (ii) that orthogonality imposes a hard constraint, not always reasonably. To overcome these drawbacks, here we propose to use a more flexible approach such as Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) to obtain this set of biological pathways through the network. By using this method, different constraint…
Combining Pharmacokinetics and Vibrational Spectroscopy: MCR-ALS Hard-and-Soft Modelling of Drug Uptake In Vitro Using Tailored Kinetic Constraints
2022
Raman microspectroscopy is a label-free technique which is very suited for the investigation of pharmacokinetics of cellular uptake, mechanisms of interaction, and efficacies of drugs in vitro. However, the complexity of the spectra makes the identification of spectral patterns associated with the drug and subsequent cellular responses difficult. Indeed, multivariate methods that relate spectral features to the inoculation time do not normally take into account the kinetics involved, and important theoretical information which could assist in the elucidation of the relevant spectral signatures is excluded. Here, we propose the integration of kinetic equations in the modelling of drug uptake…
Nitroarene hydrogenation catalysts based on Pd nanoparticles glued with PDA on inorganic supports: Multivariate Curve Resolution as an useful tool to…
2021
[EN] Two green catalysts based on Pd(0) nanoparticles (Pd NPs) anchored through PDA on porous silica and magnetite have been synthesized using a generalized simple and reproducible "two-step" methodology. Both catalysts were tested for a model reaction, the hydrogenation of 4-nitrophenol using NaBH4 as the hydrogenating agent, and especially good activity has been achieved in the case of the catalysts containing magnetite as inorganic core (Pd NPs-PDA@Fe3O4). We analyzed the effect associated with the catalyst separation method (centrifugation or magnetically) that affect to the distribution and aggregation degree of the Pd NPs. In addition, we also correlate the final catalyst morphology w…