Principal component analysis for automatic extraction of solid-state kinetics from combined in situ experiments

Physical Chemistry Chemical Physics : PCCP
Pietro GuccioneRocco Caliandro

Abstract

Solid-state reactivity is often studied by in situ experiments with a multi-technique approach, where complementarity of different probes is exploited. In situ data are usually analysed using a complex protocol: first the reaction model most suited to describe the specific solid-state reaction is chosen, second the reaction coordinate is obtained from the data, the order of reaction is then calculated by applying a specific kinetic equation, and finally kinetic parameters are obtained with an Arrhenius plot. The approach is both time consuming and subject to errors due to the arbitrariness of extraction of the reaction coordinate, typically from individual peak intensity variations during the reaction. In addition, application of the different kinetic equations to obtain the best fitting one is tedious and no general method to select the best model with an unbiased approach is available. Here we propose a new procedure based on principal component analysis to get kinetic information from in situ data, which simplifies and speeds up the process of kinetic parameter calculation from a three- to a two- or even a one-step form, reaching a high degree of automation and the ability to manage the huge amount of data produced by in sit...Continue Reading

References

Nov 20, 2003·Journal of the American Chemical Society·Marco MilanesioCarlo Lamberti
Sep 1, 2006·The Journal of Physical Chemistry. B·Ammar Khawam, Douglas R Flanagan
Jan 31, 2008·Applied Spectroscopy·Miroslav Morhác, Vladislav Matousek
Feb 1, 2007·Journal of Applied Crystallography·Graham W Stinton, John S O Evans
Feb 10, 2011·The Journal of Physical Chemistry. B·Antonio PerejónLuis A Pérez-Maqueda
Jun 23, 2011·Acta Crystallographica. Section A, Foundations of Crystallography·Dmitry ChernyshovRocco Caliandro
Jan 13, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Rocco CaliandroCinzia Giannini
Nov 7, 2017·Physical Chemistry Chemical Physics : PCCP·Pietro GuccioneRocco Caliandro

❮ Previous
Next ❯

Citations

Apr 16, 2021·Inorganic Chemistry·Benny Danilo BelvisoRocco Caliandro

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
PCA

Software Mentioned

MATLAB
RootProf
AACP

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Algorithms for Molecular Biology : AMB
Gundolf SchenkAndrew E Torda
Journal of the American Chemical Society
Marco MilanesioCarlo Lamberti
Analytical Sciences : the International Journal of the Japan Society for Analytical Chemistry
Mohsen Kompany-Zareh, Maryam Khoshkam
© 2022 Meta ULC. All rights reserved