skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Simulation as an aid to experimental design

Abstract

A simulator of chemical reactions can aid the scientist in the design of experimentation. They are of great value when studying enzymatic kinetic reactions. One such simulator is a numerical ordinary differential equation solver which uses interactive graphics to provide the user with the capability to simulate an extremely wide range of enzyme reaction conditions for many types of single substrate reactions. The concentration vs. time profiles of any subset or all nine states of a complex reaction can be displayed with and without simulated instrumental noise. Thus the user can estimate the practicality of any proposed experimentation given known instrumental noise. The experimenter can readily determine which state provides the most information related to the proposed kinetic parameters and mechanism. A general discussion of the program including the nondimensionalization of the set of differential equations is included. Finally, several simulation examples are shown and the results discussed.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab., CA
OSTI Identifier:
6899229
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Anal. Chem.; (United States)
Additional Journal Information:
Journal Volume: 55:6
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL REACTIONS; COMPUTERIZED SIMULATION; ENZYMES; REACTION KINETICS; COMPUTER GRAPHICS; KINETICS; SIMULATION; 400100* - Analytical & Separations Chemistry

Citation Formats

Frazer, J W, Balaban, D J, and Wang, J L. Simulation as an aid to experimental design. United States: N. p., 1983. Web. doi:10.1021/ac00257a020.
Frazer, J W, Balaban, D J, & Wang, J L. Simulation as an aid to experimental design. United States. https://doi.org/10.1021/ac00257a020
Frazer, J W, Balaban, D J, and Wang, J L. 1983. "Simulation as an aid to experimental design". United States. https://doi.org/10.1021/ac00257a020.
@article{osti_6899229,
title = {Simulation as an aid to experimental design},
author = {Frazer, J W and Balaban, D J and Wang, J L},
abstractNote = {A simulator of chemical reactions can aid the scientist in the design of experimentation. They are of great value when studying enzymatic kinetic reactions. One such simulator is a numerical ordinary differential equation solver which uses interactive graphics to provide the user with the capability to simulate an extremely wide range of enzyme reaction conditions for many types of single substrate reactions. The concentration vs. time profiles of any subset or all nine states of a complex reaction can be displayed with and without simulated instrumental noise. Thus the user can estimate the practicality of any proposed experimentation given known instrumental noise. The experimenter can readily determine which state provides the most information related to the proposed kinetic parameters and mechanism. A general discussion of the program including the nondimensionalization of the set of differential equations is included. Finally, several simulation examples are shown and the results discussed.},
doi = {10.1021/ac00257a020},
url = {https://www.osti.gov/biblio/6899229}, journal = {Anal. Chem.; (United States)},
number = ,
volume = 55:6,
place = {United States},
year = {Sun May 01 00:00:00 EDT 1983},
month = {Sun May 01 00:00:00 EDT 1983}
}