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multivariate calibration

this folder contains procedures to apply pls models for multivariate calibration

mcw-pls is an algorithm that takes simpls as a special case. this implementation is found in https://onlinelibrary.wiley.com/doi/abs/10.1002/cem.3215

folders:

  • data: data cases. usually there is a data raw folder and a data prepared folder so data is structured to be ready for analysis. a template for this is available in user documents but it is not mandatory to do it this way
  • methodology: here there are the codes for mcwpls, preprocessing with osc and another procedure to read the data files as stored in the /data/d0001/data_prepared folder
  • scripts: the scripts here stored make use of /data and /methodology. while the /data format is not mandatory, the methodology is. in order to use a different data input, just skip the data_class class in the first cell of the jupyter notebook, make your own data objects but keep all the rest in the first cell as it is
  • user_documents: there is a template to make a .mat file in matlab for the data cases. mat files can be also created directly from python, this folder is just for matlab users
  • original_publication: folder that contains all the codes that were used to deliver the output for the original publication in case the results need to be reproduced

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Multivariate calibration algorithms for regression in chemometrics

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