KINETIC ANALYSIS
This page explains the commands to perform kinetic analysis on one or more input files containing values of the reaction coordinate. Typically they are produced by PCA, as scores of one of the principal components. The commands are:
Defines the temperature values associated to each line of the input file, representing a given stage of the sample reaction. The values should be separated by blank spaces.
Specifies if the temperature data are expressed in Kelvin or in Celsius degrees.
0 Celsius degrees (default)
1 Kelvin
Specifies if the reaction is isoterm or not.
0 the reaction is at variable temperature (default)
1 the reaction is isoterm. In this case the same value of temperature should be
Defines the rate of temperature changes, expressed in Kelvin per second (K/s).
Defines the initial activation energy, expressed in kilo Joule per mole (KJ/mol), to be used for Masterplot analysis.
Defines the lower bound of the fitting interval in the Coats & Redfern plot, expressed in 1/Kelvin
Defines the upper bound of the fitting interval in the Coats & Redfern plot, expressed in 1/Kelvin
cryst
Specify the parameters for crystallinity calculations. Two integer numbers should follow the command:
the first number determines the sensitivity in finding peaks in the diffraction profile. Default value is 20. Higher values mean less sensitivity (less peaks found), lower values mean higher sensitivity (more peaks found).
the second number determines the clipping window for background determination. Default value is 100. Higher values mean more flat background, lower values mean background entering into the peaks.
A different calculation is performed if the first number is negative. In this case the crystallinity is calculated by considering the intensity counts after a background subtraction step, with no fitting procedure performed.
