Rapid mass spectral fingerprinting of complex mixtures of decomposed lignin: Data-processing methods for high-resolution full-scan mass spectra.
Yulin QiDietrich A VolmerPublished in: Rapid communications in mass spectrometry : RCM (2018)
Lignin is the second most abundant natural biopolymer and its wastes are significant sources for renewable chemicals as an alternative to conventional fossil fuels. Consequently, chemical characterization methods are required to assess the content of valuable chemicals contained in these complex lignin wastes. This short overview summarizes rapid data-processing methods developed in our laboratory for application to full-scan raw data from high-resolution mass spectrometry experiments of decomposed lignin samples. The discussed graphical and statistical methods support the initial classification and elucidation of the main structural features of the lignin components without the need for time-consuming tandem mass spectrometry analyses.
Keyphrases
- ionic liquid
- tandem mass spectrometry
- ultra high performance liquid chromatography
- liquid chromatography
- high resolution mass spectrometry
- high resolution
- gas chromatography
- electronic health record
- mass spectrometry
- high performance liquid chromatography
- big data
- computed tomography
- simultaneous determination
- machine learning
- solid phase extraction
- magnetic resonance imaging
- optical coherence tomography
- data analysis
- magnetic resonance
- risk assessment
- molecular dynamics
- density functional theory
- contrast enhanced