JCE Online Journal of Chemical Education
 | Subscriptions  | Software Orders  | Support  | Contributors  | Advertisers  | 

JCE Print

JCE Digital Library

JCE Software

Only@JCE Online

About JCE


  Home > JCE Print > Journal of Chemical Education > Issues > 2004  > January  >
Information, Textbooks, Media, Resources
JCE WebWare: Web-Based Learning Aids
Kinetica: An Excel Program To Simulate or Analyze Kinetic Data
Leonel R. Vera, Pedro A. Ortega, and Miguel Guzmán
Departamento de Química, Facultad de Ciencias, Universidad Católica del Norte, Angamos 0610, Antofagasta-Chile

Cover
January 2004
Vol. 81 No. 1
p. 159

Full Text
Spreadsheets have become valuable tools to simplify and expedite the analysis of complex data for classroom use (1-6). The Excel spreadsheet Kinetica both simulates and analyzes kinetic data for simple rate equations of the form:

Instructors or students can generate simulated kinetic data using parameters they specify, or using parameters randomized by Kinetica. The data set that is generated may then be exported for use in exercises, homework, and exams, or may be analyzed directly within Kinetica. A kinetics data set may also be imported from an external source into Kinetica for analysis.

Simulated data are obtained using either the Kinetic Data or Games worksheets. In Kinetic Data, the user supplies values for reaction order (n), rate constant (k), initial concentration of A, maximum time duration, time interval, and noise level (a Gaussian perturbation of data). Based on these parameters, Kinetica simulates a kinetics data set, and plots concentration vs. time for this set. The Games worksheet produces a similar output from randomized parameters and stores the values for n, k and t1/2 in a separate worksheet, Games-Results. The data generated may be exported for external use, or may be analyzed within Kinetica.

Analysis of kinetics data is carried out using the Scan Orders and Plots worksheets on data Kinetica has generated or on data supplied from an external source. The Scan Orders worksheet calculates and plots a quadratic correlation coefficient (R2) vs. possible reaction orders (from n = 0 to
n = 5). R2 is the correlation coefficient between t and Fn([At]), a "concentration function", equal to ln[A] or [A]1-n for n = 1 or n ≠ 1, respectively. When R2 is plotted against possible reaction orders, the plot's inverted parabolic shape shows the reaction order with the highest correlation coefficient at the maximum point of the curve; this point corresponds to the mathematically "best" value of n.

Graph from the Scan Orders worksheet showing R2 plotted vs. Possible Reaction Order.

On the Plots worksheet, Kinetica uses the kinetic data and the chosen best value for n (both taken from the Scan Orders worksheet) to calculate and plot Fn([At]) vs. time. The program displays a best-fit linear trendline with its equation and R2 value and calculates the corresponding values of k and t1/2.

This spreadsheet is intended primarily for use on Windows computers; it may also work on other platforms.

Literature Cited

  1. Bruist, Michael F. J. Chem. Educ. 1998, 75, 372-375.
  2. de Levie, R. J. Chem. Educ. 2000, 77, 534-535.
  3. Guiñon, J. L.; García-Antón, J.; Pérez-Herranz, V. J. Chem. Educ. 1999, 76, 1157-1160.
  4. Lannone, M. J. Chem. Educ. 1998, 75, 1188-1189.
  5. Lo, Glenn V. J. Chem. Educ. 2000, 77, 532-533.
  6. Muranaka, K. J. Chem. Educ. 2002, 79, 135.
Supplement
This application, along with supporting materials, is available in the JCE WebWare peer-reviewed collection of the JCE Digital Library Only @ JCEOnline.
*  Contents
*  Download
More Information
*  Citation
Vera, Leonel R.; Ortega, Pedro A.; Guzmán, Miguel. J. Chem. Educ. 2004 81 159.
*  Keywords
CER Student-Centered Learning; Computational Chemistry; Computer-Based Learning; Kinetics; Teaching / Learning Aids
*  History
Created:
Last Updated:
December 8, 2003
February 18, 2005
  Home > JCE Print > Journal of Chemical Education > Issues > 2004  > January  > Page 159


Subscriptions

JCE HS CLIC

Our Secondary School editors work hard to distill all the JCE materials to produce a fraction of particular interest to high school teachers. We call it CLIC.


Contributions Welcome
JCE welcomes your submission

Advertisers
In recent years we have worked hard to better match our advertisers with our readers. When shopping for chemistry education materials, visit our advertisers' WWW sites first.

Be An Ambassador
Take JCE along on your outreach missions. Copies of the Journal, guest access to JCE Online, our publications catalog, and more are available for your participants.