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You're reading the documentation for a development version.
For the latest released version, please have a look at v0.8.13.
**

# Error ModelingΒΆ

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.

MCMC 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 |

```
"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]
}
],
```