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 t_1/2 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 F_n([A_t]), 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 F_n([A_t]) vs. time. The program displays a best-fit linear trendline with its equation and R² value and calculates the corresponding values of k and t_1/2.

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

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