Yong Liu , Tao Ran , Esvieta Tenorio-Borroto , Shaoxun Tang , Alejandro Pazos , Zhiliang Tan , Humberto González-Díaz
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Experimental and chemometric studies of cell membrane permeability
Cell membrane permeability (P) governs the molecules or ions to transport through the cell membrane. In this study, we measured P of ruminal microbes in different initial levels of surface tension (ST) and specific surface area (SSA). Data of P in present study and published data of pH, ammonia concentration, digestibility of neutral detergent fibre and gas production in two time scales (tk and ′tk) as input variables Vq(tk) were took into consideration for developing a predictive model. The ideas of Box–Jenkins Operators and Covariance Perturbation Theory Operators were used for the first time to establish a model to predict the variations of cellular permeability. The best model presented sensitivity, specificity and accuracy of >0.89, and MCC > 0.78 for 77,781 cases (training + validation series). In addition, we also reported a simulation of ternary phase diagram with predicted values of cell permeability at various experimental conditions.
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.
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