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Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering.
Qualitative analysis and reporting software includes chemometric functions for working with one or more text-format mass spectra. Mass-Up Open-source: Utility for proteomics designed to support the preprocessing and analysis of MALDI-TOF mass spectrometry data that loads data from mzML, mzXML and CSV files.
VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
Feature selection can be accomplished by visual inspection (qualitative selection by a human); by data mining; or by molecule mining. A typical data mining based prediction uses e.g. support vector machines, decision trees, artificial neural networks for inducing a predictive learning model.
Model selection is the task of selecting a model from among various candidates on the basis of performance criterion to choose the best one. [1] In the context of machine learning and more generally statistical analysis , this may be the selection of a statistical model from a set of candidate models, given data.
Pages in category "Model selection" The following 22 pages are in this category, out of 22 total. This list may not reflect recent changes. ...
In statistics, the Vuong closeness test is a likelihood-ratio-based test for model selection using the Kullback–Leibler information criterion. This statistic makes probabilistic statements about two models. They can be nested, strictly non-nested or partially non-nested (also called overlapping). The statistic tests the null hypothesis that ...
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.