isotopylog.kDistribution.from_EDistribution

classmethod kDistribution.from_EDistribution(ed, T)

Classmethod for generating rate data directly from activation energy data. That is, creates ipl.kDistribution at a given temperature using an ipl.EDistribution instance.

Parameters:

• ed (isotopylog.EDistribution) – The ipl.EDistribution instance containing the activation energy data of interest.
• T (float) – The temperature at which to calculate rates, in Kelvin.

Returns:

kd – The resutling ipl.kDistribution instance containing the rate parameters.

Return type:

isotopylog.kDistribution

Notes

Uncertainty in resulting kDistribution parameters is highly sensitive to reference temperature in the ipl.EDistribution instance. In order to minimize propagated error, it is strongly recommended to use a Tref value that is within the range of experimental T values (that is, interpolate rather than extrapolate in 1/T space).

See also

isotopylog.EDistribution()

The class for combining multiple kDistribution instances and determining the underlying activation energies.

Examples

Assuming some EDistribution instance exists, rate data can be calculated simply as:

#import packages
import isotopylog as ipl

#say, calculate data at 425 C
T = 425 + 273.15

#assuming EDistribution instance, ed
kd = ipl.kDistribution.from_EDistribution(ed, T)