hITeQ: A new workflow-based computing environment for streamlining discovery. Application in materials science

Baumes, Laurent A.; Jiménez, Santiago; Corma, Avelino

doi:10.1016/j.cattod.2010.03.067

Cited by 6 publications

(2 citation statements)

References 41 publications

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“…Graphics were prepared using the software applications Mathcad 2000, Origin 8.1 and TeeChart (Steema Soft.) integrated in the hITeQ platform [36].…”

Section: Methodsmentioning

confidence: 99%

Quaternary mixture designs applied to the development of multi-element oxygen electrocatalysts based on the Ln0.58Sr0.4Fe0.8Co0.2O3−δ system (Ln=La1−x−y−zPrxSmyBaz): Predictive modeling approaches

Serra

Vert

2011

Catalysis Today

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ElsevierSerra Alfaro, JM.; Vert Belenguer, VB. (2011). Quaternary mixture designs applied to the development of multi-element oxygen electrocatalysts based on the Ln(0.58)Sr(0.4)Fe(0.8)Co(0.2)O(3-delta) system (Ln = La1-x-y-zPrxSmyBaz): Predictive modeling approaches. Catalysis Today. 159(1):47-54. AbstractThe experimental data generated through the optimization of oxygen electrocatalysts based on the perovskite Ln 0.58 Sr 0.4 Fe 0.8 Co 0.2 O 3-δ system (Ln=La 1-x-y-z Pr x Sm y Ba z ) have been modeled following different approaches. The main application of these catalysts is as fuel cell (SOFC) cathodes and activation layers on oxygen-transport membranes.Among the different La, Pr and Sm combinations, those containing at a time Sm-La-Ba or alternatively Pr-La-Ba show the lowest polarization resistance values. Within the same substitution degree, Pr-Ba-based compositions have lower electrode resistance than samarium-based ones. The experimental datasets available for the series of materials can be divided into: composition data, structural data (X-ray diffraction patterns), and electrochemical characterization data (electrochemical impedance spectra). Electrochemical characterization was performed for each electrode composition as a function of the operating temperature and oxygen partial pressure.Different ways of reducing the dimensionality of the spectral descriptors (XRD patterns and impedance spectroscopy) were applied based on knowledge-guided and unsupervised approaches. Different material descriptors were studied as input variables in the modeling of the electrochemical properties.

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“…Graphics were prepared using the software applications Mathcad 2000, Origin 8.1 and TeeChart (Steema Soft.) integrated in the hITeQ platform [36].…”

Section: Methodsmentioning

confidence: 99%

Quaternary mixture designs applied to the development of multi-element oxygen electrocatalysts based on the Ln0.58Sr0.4Fe0.8Co0.2O3−δ system (Ln=La1−x−y−zPrxSmyBaz): Predictive modeling approaches

Serra

Vert

2011

Catalysis Today

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“…These techniques might be a part of a prospective automatic analysis of mixtures, cf. with the automatic analysis in X-ray powder diffraction. , …”

Section: Noisy and Experimental Datamentioning

confidence: 99%

How To Apply the Complementarity and Coupling Theorems in MCR Methods: Practical Implementation and Application to the Rhodium-Catalyzed Hydroformylation

et al. 2014

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Multivariate curve resolution techniques can be used in order to extract from spectroscopic data of chemical mixtures the contributions from the pure components, namely, their concentration profiles and their spectra. The curve resolution problem is by nature a matrix factorization problem, which suffers from the difficulty that the pure component factors are not unique. In chemometrics the so-called rotational ambiguity paraphrases the existence of numerous, feasible solutions. However, most of these solutions are not chemically meaningful. The rotational ambiguity can be reduced by adding additional information on the pure factors such as known pure component spectra or measured concentration profiles of the components. The complementarity and coupling theory (as developed in J. Chemometrics 2013 27, 106–116) provides a theoretical basis for exploiting such adscititious information in order to reduce the ambiguity. In this work the practical application of the complementarity and coupling theory is explained, a user-friendly MATLAB implementation is presented, and the techniques are applied to spectral data from the rhodium-catalyzed hydroformylation process.

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Fluorimetric detection and discrimination of α-amino acids based on tricyclic basic dyes and cucurbiturils supramolecular assembly

Baumes

Buaki

Jolly

et al. 2011

Tetrahedron Letters

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hITeQ: A new workflow-based computing environment for streamlining discovery. Application in materials science

Cited by 6 publications

References 41 publications

Quaternary mixture designs applied to the development of multi-element oxygen electrocatalysts based on the Ln0.58Sr0.4Fe0.8Co0.2O3−δ system (Ln=La1−x−y−zPrxSmyBaz): Predictive modeling approaches

Quaternary mixture designs applied to the development of multi-element oxygen electrocatalysts based on the Ln0.58Sr0.4Fe0.8Co0.2O3−δ system (Ln=La1−x−y−zPrxSmyBaz): Predictive modeling approaches

How To Apply the Complementarity and Coupling Theorems in MCR Methods: Practical Implementation and Application to the Rhodium-Catalyzed Hydroformylation

Fluorimetric detection and discrimination of α-amino acids based on tricyclic basic dyes and cucurbiturils supramolecular assembly

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