Nature Protocols Supplementary files: A Translatable IR-Chemometrics Model for the Rapid Prediction of Structural and Material Properties of Technical Lignins

The datapackage contains property data (molecular weight caracteristics from GPC, linkage abundances from HSQC NMR, and glass transition temperature from MDSC) for 61 unique technical lignins.The sample set is split between 54 calibration samples and 7 test (validation) samples. Important to note, that the validation samples were measured twice by IR, totalling 14 validation spectra. As this data is part of a study investigating the use of calibration transfer methodology, a selection of 10 calibration samples, as well as the 7 validation samples, were measured on 7 other FT-IR instrument set ups across multiple labs. Again, the validation samples were measured twice on each of these instruments, totalling 14 validation spectra on each instrument. The raw spectra are included in this data package as .sp, .0, and .SPA files, as FT-IR spectrometers from PerkinElmer, Bruker, and ThermoFisher Scientific were used, respectively. Furthermore, the PLS models used for prediction of the different properties of the lignin, have been included as .mat files for those with access to MATLAB that may wish to utilise our models. Additionally, the spectra have been compiled in .mat files for easier use in the MATLAB environment.