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Traditional large-scale data management methods in chemistry include chemical structure-based algorithmic and statistical methods for the construction of hierarchies and similarity landscapes.
Size exclusion chromatography (SEC) is one of the most used analytical methods in chemistry to determine the molecular weight distribution of macromolecules, including natural and synthetic polymers.
According to the ISI Web of Science data, HCA is one of the most used classification methods in chemistry (Aug 17 , 2015, being widely used in analytical chemistry, biochemistry, and multidisciplinary chemistry [11].
Other commonly used clustering methods in chemistry and biology are not based on hierarchies, like the K-means [ 8] and the Jarvis-Patrick method [ 9].
They present a fascinating story of the people who, in the middle of the twentieth century, had a vision of mass spectrometry as one of the most useful analytical methods in chemistry.
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It is a well acknowledged quantitative analysis method in chemistry (Shupe et al. [2012]).
In this paper, we make the strategy feasible by providing an efficient method for finding the K best synthesis plans, for any number K. Our approach is based on representing the set of chemical reactions under interest as a directed hypergraph (a known method in chemistry, see e.g. [9]).
This method is related to a method used in chemistry to compute resonances see [223] and [235] for the original approach and [145] for some recent developments and references.
The application of chemometric methods in electroanalytical chemistry has been mostly used for solving overlapping signals, multivariate calibration methods, model identification and optimization of analytical procedures.
Ionic liquid-based liquid-liquid microextraction (IL-LLME) techniques are turning into remarkable tools to develop greener sample-preparation methods in analytical chemistry.
A review of the use of the Doehlert matrix as a chemometric tool for the optimization of methods in analytical chemistry and other sciences is presented.
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