Basic validation procedures for regression models in QSAR and QSPR studies: theory and application

R Kiralj, M Ferreira - Journal of the Brazilian Chemical Society, 2009 - SciELO Brasil
Four quantitative structure-activity relationships (QSAR) and quantitative structure-property
relationship (QSPR) data sets were selected from the literature and used to build regression …

Multivariate qsar

M Ferreira - Journal of the Brazilian Chemical Society, 2002 - SciELO Brasil
In this work, the chemometric techniques most frequently used in QSAR (quantitative
structure-activity relationships) studies are reviewed. They are introduced in chronological …

Performance prediction and analysis of a PEM fuel cell operating on pure oxygen using data-driven models: A comparison of artificial neural network and support …

IS Han, CB Chung - International Journal of Hydrogen Energy, 2016 - Elsevier
Two data-driven models are presented to predict and analyze the performance of a PEM fuel
cell operating on pure oxygen that can be used as an effective power source for air …

Operational optimization of industrial steam systems under uncertainty using data‐D riven adaptive robust optimization

L Zhao, C Ning, F You - AIChE Journal, 2019 - Wiley Online Library
This article addresses the operational optimization of industrial steam systems under device
efficiency uncertainty using a data‐driven adaptive robust optimization approach. A …

Modeling and optimization of a utility system containing multiple extractions steam turbines

X Luo, B Zhang, Y Chen, S Mo - Energy, 2011 - Elsevier
Complex turbines with multiple controlled and/or uncontrolled extractions are popularly used
in the processing industry and cogeneration plants to provide steam of different levels …

Preliminary synthesis of work exchange networks

MS Razib, MMF Hasan, IA Karimi - Computers & chemical engineering, 2012 - Elsevier
In many chemical plants such as LNG, refineries, air enrichment, and ammonia compression
is a major consumer of energy. In such plants, some process streams may need …

Production planning optimization of an ethylene plant considering process operation and energy utilization

H Zhao, MG Ierapetritou, G Rong - Computers & Chemical Engineering, 2016 - Elsevier
A novel short-term planning model of the ethylene plant that incorporates the operating
variables and energy utilization in both the thermal cracking and the down-stream process is …

A graphical method for integrating work exchange network

G Liu, H Zhou, R Shen, X Feng - Applied energy, 2014 - Elsevier
Based on the characteristics of work exchanger, a graphical integration method is
developed for work exchange network. In this method, the composite curves of work sinks …

Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors

N Hernández, R Kiralj, MMC Ferreira… - … and Intelligent Laboratory …, 2009 - Elsevier
Four Quantitative Structure–Activity Relationship (QSAR) models were constructed for a set
of 32 and 16 HIV-1 protease inhibitors in the training and external validation sets …

Modeling and optimization of the steam turbine network of an ethylene plant

LI Zeqiu, Z Liang, DU Wenli, Q Feng - Chinese Journal of Chemical …, 2013 - Elsevier
In this paper, we developed a hybrid model for the steam turbines of a utility system, which
combines an improved neural network model with the thermodynamic model. Then, a …