Error Modeling -------------- CADET-Match includes error modeling and parameter estimation. Error modeling in CADET-Match is based on using a fitted simulation and creating an error model by manipulations to the fitted simulation. Error modeling uses MCMC and can be a slow process which requires a lot of computing time. Some simple problems can be solved in a few hours on a powerful desktop and others can take weeks on a powerful server. :ref:`mcmc-search` search settings. The error model is pretty simple. The best fit simulation is used as a template. Variations are made based on the template using the errors supplied. Pump Delays are implemented using a uniform random distribution. Any time a new section starts in CADET a pump delay may be applied. Setting upper and lower bound to 0 disables this error. Flow rate variations use a normal distribution with a supplied mean and standard deviation. These numbers can usually be found from a pump manufacturer. The flow rate in the simulation is multiplied by the pump flow error. Setting the mean to 0 disables this error. Loading concentration variations use a normal distribution with a supplied mean and standard deviation. These numbers normally have to be determined from experiments. The concentration is multiplied by the concentration error. Setting the mean to 0 disables this error. The UV error is modeled as a scale dependent error and a scale indepdennt error so that the total error applied to the chromatogram = signal * uv_noise_norm + uv_noise. Both of the errors sources are the same length as the chromatogram. UV noise norm almost always has a mean value of 1.0 and UV noise almost always has a mean noise of 0.0 since they are the multiplicative and additive identities respectively. =================== =================== ================ ========== ========================================================================================================= Key Values Default Required Description =================== =================== ================ ========== ========================================================================================================= name String None Yes name of the experiment this error model applies to units List of Integers None Yes unit numbers that uv noise should be applied to delay [Float, Float] None Yes min and max value of a uniform random distribution for pump delays flow [Float, Float] None Yes mean and standard deviation for a normal distribution load [Float, Float] None Yes mean and standard deviation for a normal distribution uv_noise_norm [Float, Float] None No mean and standard deviation for a normal distribution uv_noise [Float, Float] None No mean and standard deviation for a normal distribution =================== =================== ================ ========== ========================================================================================================= .. code-block:: json "errorModel": [ { "file_path": "non.h5", "experimental_csv": "non.csv", "name": "main", "units": [2], "delay": [0.0, 2.0], "flow": [1.0, 0.001], "load": [1.0, 0.001], "uv_noise_norm": [1.0, 0.001] } ],