Carlos de la Calle-Arroyo , Samantha Leorato , Licesio J. Rodríguez-Aragón , Chiara Tommasi
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Augmented designs to choose between constant absolute and relative errors and to estimate model parameters
In experimental sciences such as chemistry, the measurement error may be homoscedastic or heteroscedastic. The data should be collected with the goal of identifying the right error-variance structure, as an incorrectly specified model would lead to wrong conclusions. A design criterion that reflects this goal is KL-optimality. Frequently, however, KL-optimum designs are wholly inefficient for other inferential purposes, such as precise estimation. In this case, the addition of some experimental points might be convenient. This work focuses on the enrichment of a design through the inclusion of some additional support points, with the goal of guaranteeing a minimum KL-efficiency to be able to optimally choose between different variance specifications. This strategy is also useful for modifying a design that is already available, for instance a D-optimal design, to manage the problem of correct error-variance specification.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.