The Chemical Abstracts Service Chemical Registry System. V. Structure Input and Editing

Single-mode compound retrieval for QSAR, QSPR data sets, and batch mode exact structure searching.

This commentary describes two simple procedures using commercially available software packages that greatly facilitate the creation of and replication of data sets intended for quantitative structure activity relationship (QSAR) and quantitative structure property relationship (QSPR) studies. Used properly, the procedures allow the capture of individual chemical structures from the Chemical Abs...

Optimal Control of Nonlinear Multivariable Systems

This paper concerns a study on the optimal control for nonlinear systems. An appropriate alternative in order to alleviate the nonlinearity of a system is the exact linearization approach. In this fashion, the nonlinear system has been linearized using input-output feedback linearization (IOFL). Then, by utilizing the well developed optimal control theory of linear systems, the compensated ...

Screening Assessment for the Challenge Antimony trioxide (Antimony oxide) Chemical Abstracts Service Registry Number 1309-64-4 Environment Canada Health Canada

PSO-ANFIS and ANN Modeling of Propane/Propylene Separation using Cu-BTC Adsorbent

In this work, an artificial neural network (ANN) model along with a combination of adaptive neuro-fuzzy inference system (ANFIS) and particle swarm optimization (PSO) i.e. (PSO-ANFIS) are proposed for modeling and prediction of the propylene/propane adsorption under various conditions. Using these computational intelligence (CI) approaches, the input parameters such as adsorbent shape (S<su...

An overview of large chemical structure databases

This presentation covers a number of large (arbitrarily defined as greater than 1 million structures) chemical structure databases currently available, or soon to be available, on the Internet. Just a few years ago there were only two large, but rather different databases of organic chemicals available Beilstein and Chemical Abstracts. For the most part, the former contained data while the latt...