Please cite this github repository if you use the code (https://github.com/LizzyParkerPannell/Untargeted_metabolomics_workflow).
A manuscript providing ovierview of the LCMS workflow is available at:
Parker, Ε.J.; Billane, K.C.; Austen, N.; Cotton, A.; George, R.M.; Hopkins, D.; Lake, J.A.; Pitman, J.K.; Prout, J.N.; Walker, H.J.; Williams, A.; Cameron, D.D. Untangling the Complexities of Processing and Analysis for Untargeted LC-MS Data Using Open-source Tools. Metabolites 2023, 13(4), 463; https://doi.org/10.3390/metabo13040463
Elizabeth Parker1❋, Kathryn Billane2❋, James Pitman3, James Prout3, David Hopkins4, Alex Williams4, Heather Walker5, Rachel George5, Duncan Cameron6.
❋ EP and KB are grateful to the University of Sheffield for “Unleash your data and software funding” that facilitated documentation of this workflow
With thanks to Harry Wright, Janice Lake, Nichola Austen, Sophia van Mourik, Anne Cotton and Erika Hansson for their feedback and contributions to manuscript preparation which accelerated the documentation of this project.
Many thanks to RSE Sheffield for their help and guidance in sharing the workflow.
The website theme was adapted from RSE Sheffield’s github training course. The workshop materials website itself is based on the hugo-theme-learn and further configurations were inspired by Maëlle Salmon’s course site on Scientific blogging with R Markdown.
EP planned and coordinated the project, wrote the R codes, contributed to writing, collated the documents ↩︎
KB developed E. coli protocols, contributed to writing and collating documentation for LC-ESI-MS ↩︎
JP and JP contributed to writing documents, tested workflow, contributed to R codes ↩︎
DH, AW tested workflows and R codes, contributed to project planning and aims ↩︎
HW and RG contributed protocols and guides to in-house tools, tested workflow, contributed to project planning ↩︎
DC contributed to project planning and aims, supported the project with resources ↩︎