2nd derivative/PARAFAC2 algorithm for lignin phenol analysis on HPLC-DAD chromatograms

The file include a MatLab code for analysis of lignin phenols from HPLC-DAD data using the PARAFAC2. The matlab code offer an algorithm which helps the user to choose the best PARAFAC2 solution.

The MatLab code is part of a paper with the following title: 

"Lignin phenol quantification from machine learning-assisted decomposition of liquid chromatography-absorbance spectroscopy data" https://doi.org/10.1002/lom3.10561 

The use of the code is for everyone interested. 

However, please cite to the paper, https://doi.org/10.1002/lom3.10561 and the script, https://doi.org/10.11583/DTU.22178825  when using it for a publication of your own. Alternatively, you can contact one of the authors.

A dataset with chromotograms of cupric oxidized DOM from a HPLC-DAD instrument can be found using the following DOI:  https://doi.org/10.11583/DTU.22182694

The dataset includes chromatograms of natural samples, spiked samples, and lignin phenol standards in ultrapure water, which is ready to be loaded into the MatLab code as they are. 

The PLS toolbox used for this code is bought from Eigenvector and is required for running the PARAFAC2 part of the algorithm. (PLS_Toolbox 8.6.1, Eigenvector Research, Inc., Manson, WA).

The LCAddon Toolbox for loading in the HPLC-DAD data (ASCII files) is developed by Urban Wünsch, Kathleen Murphy, and Colin Andrew Stedmon. Please refer to https://doi.org/10.1021/acs.est.7b03260

If you have another PARAFAC2 toolbox available you are welcome to try and use that instead.

Good luck with the coding!

Greetings

Anders Dalhoff Bruhn.