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Workflow Designer for Non-target Screening and Advanced Data Analysis

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streamFind

Lifecycle: experimental

The streamFind project, entitled “Flexible data analysis and workflow designer to identify chemicals in the water cycle”, is funded by the Bundesministerium für Bildung und Forschung (BMBF) and is a cooperation between the Institut für Energie- und Umwelttechnik e. V. (IUTA), the Forschungszentrum Informatik (FZI) and supporting partners. The goal of the streamFind project is the development and assembly of data processing workflows for mass spectrometry and spectroscopy and the application of the workflows in environmental and quality studies of the water cycle. The streamFind aims to stimulate the use of advanced data analysis (e.g., non-target screening, statistical analysis, etc.) in routine studies, promoting standardization of data processing and structure and easing the retrospective evaluation of data. The streamFind platform is directed to academics but also technicians, due to the aspired comprehensive documentation, well categorized set of integrated modular functions and the graphical user interface. The streamFind development is ongoing, please contact us for questions or collaboration.

streamFind R package

The back-end framework of streamFind is an R package.

Installation

For installation of the streamFind R package, it is recommended to first install the dependencies. Besides R and RTools (the latter is only recommended for Windows users), the streamFind depends on the patRoon R package and its dependencies. The patRoon R package combines several tools for basic and advanced data processing and can be used interchangeably with the streamFind R package. Installation instructions for patRoon and its dependencies can be found here.

Then, the streamFind R package can be installed from the GitHub repository.

remotes::install_github("ricardobachertdacunha/streamFind", dependencies = TRUE)

The supplementary streamFindData R package holds the data used in examples and other documentation assets of the streamFind R package and can also be installed from the GitHub repository.

remotes::install_github("ricardobachertdacunha/streamFindData")

Documentation

The documentation and usage examples of the streamFind R package can be found in the reference page and articles of the webpage.

References

Benton, H. Paul, Elizabeth J. Want, and Timothy M. D. Ebbels. 2010. “Correction of Mass Calibration Gaps in Liquid Chromatography-Mass Spectrometry Metabolomics Data.” BIOINFORMATICS 26: 2488.

Chambers, M. C., B. Maclean, R. Burke, D Amodei, D. L. Ruderman, S. Neumann, L. Gatto, et al. 2012a. “A Cross-Platform Toolkit for Mass Spectrometry and Proteomics.” Nature Biotechnology 30 (10): 918–20. https://doi.org/10.1038/nbt.2377.

Chambers, Matthew C., Maclean, Brendan, Burke, Robert, Amodei, et al. 2012b. “A cross-platform toolkit for mass spectrometry and proteomics.” Nat Biotech 30 (10): 918–20. https://doi.org/10.1038/nbt.2377.

Gatto, Laurent, Sebastian Gibb, and Johannes Rainer. 2020. “MSnbase, Efficient and Elegant r-Based Processing and Visualisation of Raw Mass Spectrometry Data.” bioRxiv.

Gatto, Laurent, and Kathryn Lilley. 2012. “MSnbase - an r/Bioconductor Package for Isobaric Tagged Mass Spectrometry Data Visualization, Processing and Quantitation.” Bioinformatics 28: 288–89.

Helmus, Rick, Thomas L. ter Laak, Annemarie P. van Wezel, Pim de Voogt, and Emma L. Schymanski. 2021. “patRoon: Open Source Software Platform for Environmental Mass Spectrometry Based Non-Target Screening.” Journal of Cheminformatics 13 (1). https://doi.org/10.1186/s13321-020-00477-w.

Helmus, Rick, Bas van de Velde, Andrea M. Brunner, Thomas L. ter Laak, Annemarie P. van Wezel, and Emma L. Schymanski. 2022. “patRoon 2.0: Improved Non-Target Analysis Workflows Including Automated Transformation Product Screening.” Journal of Open Source Software 7 (71): 4029. https://doi.org/10.21105/joss.04029.

Keller, Andrew, Jimmy Eng, Ning Zhang, Xiao-jun Li, and Ruedi Aebersold. 2005. “A Uniform Proteomics MS/MS Analysis Platform Utilizing Open XML File Formats.” Mol Syst Biol.

Kessner, Darren, Matt Chambers, Robert Burke, David Agus, and Parag Mallick. 2008. “ProteoWizard: Open Source Software for Rapid Proteomics Tools Development.” Bioinformatics 24 (21): 2534–36. https://doi.org/10.1093/bioinformatics/btn323.

Kuhl, C., R. Tautenhahn, C. Boettcher, T. R. Larson, and S. Neumann. 2012. “CAMERA: An Integrated Strategy for Compound Spectra Extraction and Annotation of Liquid Chromatography/Mass Spectrometry Data Sets.” Analytical Chemistry 84: 283–89. http://pubs.acs.org/doi/abs/10.1021/ac202450g.

Martens, Lennart, Matthew Chambers, Marc Sturm, Darren Kessner, Fredrik Levander, Jim Shofstahl, Wilfred H Tang, et al. 2010. “MzML - a Community Standard for Mass Spectrometry Data.” Mol Cell Proteomics. https://doi.org/10.1074/mcp.R110.000133.

Pedrioli, Patrick G A, Jimmy K Eng, Robert Hubley, Mathijs Vogelzang, Eric W Deutsch, Brian Raught, Brian Pratt, et al. 2004. “A Common Open Representation of Mass Spectrometry Data and Its Application to Proteomics Research.” Nat Biotechnol 22 (11): 1459–66. https://doi.org/10.1038/nbt1031.

Smith, C.A., Want, E.J., O’Maille, G., Abagyan,R., Siuzdak, and G. 2006. “XCMS: Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching and Identification.” Analytical Chemistry 78: 779–87.

Tautenhahn, Ralf, Christoph Boettcher, and Steffen Neumann. 2008. “Highly Sensitive Feature Detection for High Resolution LC/MS.” BMC Bioinformatics 9: 504.

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