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Identification of lignin oligomers in Kraft lignin using ultra-high-performance liquid chromatography/high-resolution multiple-stage tandem mass spectrometry (UHPLC/HRMSn)

Prothmann, Jens LU ; Spégel, Peter LU ; Sandahl, Margareta LU and Turner, Charlotta LU (2018) In Analytical and Bioanalytical Chemistry 410(29). p.7803-7814
Abstract

Kraft lignin is the main source of technically produced lignin. For the development of valuable products based on Kraft lignin, its molecular structure is important. However, the chemical composition of Kraft lignin is still not well known. So far, the analysis of Kraft lignin by mass spectrometry (MS) has been mainly focused on monomeric compounds. Previous MS studies on lignin oligomers (LOs) considered only synthesised LO standards and/or lignins produced by processes other than the Kraft process. Furthermore, published MS methods suffer from using high resolution only in the MS1 stage in multiple-stage tandem MS methods. A high resolution in all MSn stages would provide more detailed information about LO... (More)

Kraft lignin is the main source of technically produced lignin. For the development of valuable products based on Kraft lignin, its molecular structure is important. However, the chemical composition of Kraft lignin is still not well known. So far, the analysis of Kraft lignin by mass spectrometry (MS) has been mainly focused on monomeric compounds. Previous MS studies on lignin oligomers (LOs) considered only synthesised LO standards and/or lignins produced by processes other than the Kraft process. Furthermore, published MS methods suffer from using high resolution only in the MS1 stage in multiple-stage tandem MS methods. A high resolution in all MSn stages would provide more detailed information about LO fragmentation pathways. Since lignin samples are complex mixtures of a large number of similar phenolic compounds, the selection of tentative LOs in the MS data is challenging. In this study, we present a method for non-targeted analysis of LOs in Kraft lignin using ultra-high-performance liquid chromatography/high-resolution multiple-stage tandem mass spectrometry (UHPLC/HRMSn). A pre-selection strategy for LOs has been established based on a data-dependent neutral loss MS3 method in combination with a principal component analysis-quadratic discriminant analysis classification model (PCA-QDA). The method was optimised using a design of experiments (DOE) approach. The developed approach improved the pre-selection of tentative LOs in complex mixtures. From 587 detected peaks, 36 peaks were identified as LOs.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Classification model, Design of experiment, Lignin, MS ionisation efficiency, Neutral loss scan, Phenolic compounds
in
Analytical and Bioanalytical Chemistry
volume
410
issue
29
pages
12 pages
publisher
Springer
external identifiers
  • scopus:85055155765
ISSN
1618-2642
DOI
10.1007/s00216-018-1400-4
language
English
LU publication?
yes
id
1c935ffe-1e44-4ea8-b99d-aa7d26c3b4b4
date added to LUP
2018-11-20 10:43:06
date last changed
2019-02-20 11:36:47
@article{1c935ffe-1e44-4ea8-b99d-aa7d26c3b4b4,
  abstract     = {<p>Kraft lignin is the main source of technically produced lignin. For the development of valuable products based on Kraft lignin, its molecular structure is important. However, the chemical composition of Kraft lignin is still not well known. So far, the analysis of Kraft lignin by mass spectrometry (MS) has been mainly focused on monomeric compounds. Previous MS studies on lignin oligomers (LOs) considered only synthesised LO standards and/or lignins produced by processes other than the Kraft process. Furthermore, published MS methods suffer from using high resolution only in the MS<sup>1</sup> stage in multiple-stage tandem MS methods. A high resolution in all MS<sup>n</sup> stages would provide more detailed information about LO fragmentation pathways. Since lignin samples are complex mixtures of a large number of similar phenolic compounds, the selection of tentative LOs in the MS data is challenging. In this study, we present a method for non-targeted analysis of LOs in Kraft lignin using ultra-high-performance liquid chromatography/high-resolution multiple-stage tandem mass spectrometry (UHPLC/HRMS<sup>n</sup>). A pre-selection strategy for LOs has been established based on a data-dependent neutral loss MS<sup>3</sup> method in combination with a principal component analysis-quadratic discriminant analysis classification model (PCA-QDA). The method was optimised using a design of experiments (DOE) approach. The developed approach improved the pre-selection of tentative LOs in complex mixtures. From 587 detected peaks, 36 peaks were identified as LOs.</p>},
  author       = {Prothmann, Jens and Spégel, Peter and Sandahl, Margareta and Turner, Charlotta},
  issn         = {1618-2642},
  keyword      = {Classification model,Design of experiment,Lignin,MS ionisation efficiency,Neutral loss scan,Phenolic compounds},
  language     = {eng},
  number       = {29},
  pages        = {7803--7814},
  publisher    = {Springer},
  series       = {Analytical and Bioanalytical Chemistry},
  title        = {Identification of lignin oligomers in Kraft lignin using ultra-high-performance liquid chromatography/high-resolution multiple-stage tandem mass spectrometry (UHPLC/HRMS<sup>n</sup>)},
  url          = {http://dx.doi.org/10.1007/s00216-018-1400-4},
  volume       = {410},
  year         = {2018},
}