>>>> PEAK/MAXIMUM, MINIMUM (TIME) (ANALYZE/RAW) (CONTINUOUS/DISCRETE)
all third-level commands in block > OBSERVATION
This command returns the maximum (peak) or minimum value of a breakthrough curve within the time window, or the TIME when these extrema occur.
As data, the user may either directly specify the peak value (or its time of occurrence), or the RAW data, which will be ANALYZEd to identify the maximum (or minimum) or its time.
If raw data are being analized, by default a discrete value will be returned, corresponding to the extreme value in the provided data set. By contrast, a continuous value will be calculated for the corresponding model output by fitting a square function through the three calibration points centered about the extreme point. The time of the maximum (or minimum) value may thus not correspond to the time of a calibration point. This approach is implemented to allow for the calculation of sensitivity coefficents. If keyword DISCRETE is present, both the measure and calculated values are limited to the discrete values at the calibration point. If keyword CONTINUOUS is present, continuous values are calculated for both the data and the corresponding model output.
Both the (potentially) analyzed data and calculated peak value or its time is assigned to all calibration points within the time window; their individual weights are divided by the number of calibration points within the time window.
>> MASS FRACTION
>>> ELEMENT: BH__0
>>>> ANNOTATION: Time of spike
>>>> COMPONENT : 3
>>>> PEAK TIME, RAW, CONTINUOUS
>>>> DATA are on FILE: concentration.dat
>>>> WINDOW: 10.0 100.0 [DAYS]
>>>> DEVIATON: 1E-3