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

<p>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.</p> <p>The MatLab code is part of a paper with the following title: </p> <p>"Lignin phenol quantification from machine learning-assisted decomposition of liquid chromatography-absorbance spectroscopy data" <a href="https://doi.org/10.1002/lom3.10561" target="_blank">https://doi.org/10.1002/lom3.10561</a> </p> <p>The use of the code is for everyone interested. </p> <p>However, please cite to the paper, <a href="https://doi.org/10.1002/lom3.10561" target="_blank">https://doi.org/10.1002/lom3.10561</a> and the script, <a href="https://doi.org/10.11583/DTU.22178825" target="_blank">https://doi.org/10.11583/DTU.22178825</a>  when using it for a publication of your own. Alternatively, you can contact one of the authors.</p> <p>A dataset with chromotograms of cupric oxidized DOM from a HPLC-DAD instrument can be found using the following DOI:  <a href="https://doi.org/10.11583/DTU.22182694" target="_blank">https://doi.org/10.11583/DTU.22182694</a></p> <p>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. </p> <p>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).</p> <p>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 <a href="https://doi.org/10.1021/acs.est.7b03260" target="_blank">https://doi.org/10.1021/acs.est.7b03260</a></p> <p>If you have another PARAFAC2 toolbox available you are welcome to try and use that instead.</p> <p>Good luck with the coding!</p> <p>Greetings</p> <p>Anders Dalhoff Bruhn.</p> <p><br></p>