Benchmarking Fourier Transform Ion Cyclotron Resonance Mass Spectrometry against Conventional Methods for the Characterization of Solvent-Fractionated Kraft Lignin

This repository contains the comprehensive raw datasets supporting the manuscript "Benchmarking Fourier Transform Ion Cyclotron Resonance Mass Spectrometry against Conventional Methods for the Characterization of Solvent-Fractionated Kraft Lignin". The data encompasses the complete structural and compositional profiling of a commercial spruce kraft lignin sequentially fractionated using water-acetone solvent mixtures. To enable full transparency and allow for independent assessment, this dataset includes the analytical results from all utilized platforms for both the first and second extraction steps of each solvent mixture. The deposited files comprise the high-resolution peak lists and molecular formula assignments for electrospray ionization (ESI) and graphite-assisted laserdesoprtion/ionization (GALDI) in combination with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), tandem MS spectra, structural data from Fourier transform infrared spectroscopy (FT-IR), molar mass distributions from gel permeation chromatography (GPC), compound identification tables and retention data for pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS), as well as the corresponding 13C nuclear magnetic resonance (NMR) integration data (solid- and liquid-state). This dataset was generated within the framework of the DFG-funded project "LignoMassStructure" (project number: 525499342) to systematically validate the capabilities of high-resolution mass spectrometry as a highly sensitive, high-throughput complementary screening tool for complex lignins.