Miscellaneous ^^^^^^^^^^^^^ Most of these settings don't really fit with anything else and they should only be set when needed. ======================== =========== ================ ========== ==================================================================================================================================================== Key Values Default Required Description ======================== =========== ================ ========== ==================================================================================================================================================== fullTrainingData Integer 0 No This causes CADETMatch to store ALL results of all simulations for machine learning. This can require many gigabytes of storage. dynamicTolerance Boolean False No Automatically adapt the tolerance of the simulation based on search method requirements. abstolFactor Float 1e-3 No Set absTol for most searching to max(abstolFactor*smalltest_peak, abstolFactorGradMax*largest_peak) abstolFactorGrad Float 1e-7 No Set absTol for gradient descent to max(abstolFactorGrad*smalltest_peak, abstolFactorGradMax*largest_peak) abstolFactorGradMax Float 1e-10 No Set absTol for gradient descent to max(abstolFactorGrad*smalltest_peak, abstolFactorGradMax*largest_peak) connectionNumberEntries Integer 5 No Set the length of each entry for the connections matrix gradVector Boolean False No If gradVector is set to False gradient descent uses the vector of metrics for minimization. If set to True it uses the smoothed chromatogram data ======================== =========== ================ ========== ====================================================================================================================================================