New Software for Chemistry Applications:Algorithms and Experiment Planners for Automated Chemistry, and an Interactive Program for Use in Photochemistry (PhotochemCAD)

photochemCAD;automation;reaction optimization

Dixon, James M. ; Edmond F. Bowden, Committee Member,Jonathan S. Lindsey, Committee Chair,Kenneth W. Hanck, Committee Member,Charles B. Boss, Committee Member,Dixon, James M. ; Edmond F. Bowden ; Committee Member ; Jonathan S. Lindsey ; Committee Chair ; Kenneth W. Hanck ; Committee Member ; Charles B. Boss ; Committee Member

University:North Carolina State University

关键词: photochemCAD;    automation;    reaction optimization;   

Others  :  https://repository.lib.ncsu.edu/bitstream/handle/1840.16/4005/etd.pdf?sequence=1&isAllowed=y

美国|英语

来源: null

【 摘 要 】

This dissertation is based on convergent projects that focus on helping integrate the use of computers in the chemical field.Project 1 entails development of experiment planners for automated chemistry workstations.The power of parallel workstations has become evident in their pervasive application in high-throughput screening and combinatorial chemistry.Adaptive systems make decisions automatically based on data collected from ongoing experiments.Early adaptive systems performed reactions serially and were quickly eclipsed by workstations capable of performing parallel operations but without decision-making capabilities (i.e., open-loop). Great effort has been put into developing software for automated workstations that enables parallel, adaptive experimentation.A suite of algorithms that accompany an experiment planning software package for use with automated chemistry workstations has been developed.The main objective of this research is reaction optimization, a very general problem in many areas of chemistry, but the approach is quite general.The algorithms developed for parallel, adaptive experimentation include the successive focused grid search (SFGS), multidirectional search (MDS), parallel multidirectional search (PMDS'), parallel simplex search (PSS), parallel screening each member of a set of catalysts across a range of concentration (Parascreen), and several two-tiered methods that enable broad screening followed by in-depth searches. Project 2 focuses on the growth and improvement of the PhotochemCAD software.Laboratory researchers often face the problem of organizing and managing large quantities of experimental data, as well as comparing their data with literature data.In the photochemical sciences, the core data include the spectral properties of diverse substances.One wants to know the absorption and emission properties of a compound, have pointers to the literature, and be able to perform calculations using such spectral data. A versatile software package (PhotochemCAD) has been developed that includes a database of spectral data with literature references for over 150 compounds of natural and synthetic origin.Features are available for performing diverse calculations of interest across the photochemical sciences, including Förster energy transfer, oscillator strength, multicomponent analysis, blackbody radiator, etc. This development effort has much in common with research aimed at creating versatile software programs that address the needs of experimentalists in laboratory settings.