Integrative analysis of multimodal mass spectrometry data in MZmine 3
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| Published in: | Nature biotechnology Vol. 41; no. 4; pp. 447 - 449 |
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| Main Authors: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
New York
Nature Publishing Group US
01.04.2023
Nature Publishing Group |
| Subjects: | |
| ISSN: | 1087-0156, 1546-1696, 1546-1696 |
| Online Access: | Get full text |
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| Author | Ponomarov, Kirill Schmid, Robin Richter, Henning Helmer, Patrick O. Rivas-Ubach, Albert Murray, Kevin J. Dyrlund, Thomas S. Myers, Owen Wesner, Mark Fallon, Timothy R. Petras, Daniel Heuckeroth, Steffen Zhang, Zheng Mokshyna, Olena Mutabdžija, Lana Earll, Mark Weng, Jing-Ke Du, Xiuxia Dührkop, Kai Pudney, Chris J. Karst, Uwe Pluskal, Tomáš Smirnov, Aleksandr Hoffmann, Nils Dorrestein, Pieter C. Korf, Ansgar Schulze, Tobias Jeibmann, Astrid Brungs, Corinna Fleischauer, Markus Böcker, Sebastian Hoogstra, Shawn J. Rudt, Edward Bushuiev, Roman Nothias, Louis-Félix Lu, Miaoshan Bilbao, Aivett Wang, Mingxun Hayen, Heiko Damiani, Tito Orešič, Matej Sarvepalli, Abinesh |
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| AuthorAffiliation | 12 Datacraft Technologies, Mosman Park, WA, 6012, Australia 10 Chair for Bioinformatics, Friedrich Schiller University Jena, Jena, 07743, Germany 11 Agriculture and Agri-Food Canada, London Research and Development Centre, London, ON, N5V 4T3, Canada 9 BlockLab, Center for Large Datasystems Research, San Diego Supercomputer Center, La Jolla, CA, 92093, USA 18 Clinic for Diagnostic Imaging, Diagnostic Imaging Research Unit (DIRU), University of Zurich, Zürich, CH-8057, Switzerland 20 Department of Computer Science, University of California Riverside, Riverside, CA, 92521, USA 2 Institute of Inorganic and Analytical Chemistry, University of Münster, Münster, 48149, Germany 3 Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, 160 00, Czech Republic 6 Department of Biochemistry, Molecular Biology, and Biophysics, University of Minnesota - Twin Cities, Minneapolis, MN, 55409, USA 21 School of Medical Sciences, Örebro University, Örebro, 701 82, Sweden 8 School o |
| AuthorAffiliation_xml | – name: 6 Department of Biochemistry, Molecular Biology, and Biophysics, University of Minnesota - Twin Cities, Minneapolis, MN, 55409, USA – name: 10 Chair for Bioinformatics, Friedrich Schiller University Jena, Jena, 07743, Germany – name: 20 Department of Computer Science, University of California Riverside, Riverside, CA, 92521, USA – name: 21 School of Medical Sciences, Örebro University, Örebro, 701 82, Sweden – name: 23 Whitehead Institute for Biomedical Research, Cambridge, MA, 02142, USA – name: 4 Department of Bioinformatics and Genomics, University of North Carolina at Charlotte, Charlotte, NC, 28223, USA – name: 11 Agriculture and Agri-Food Canada, London Research and Development Centre, London, ON, N5V 4T3, Canada – name: 15 Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, 04318, Germany – name: 18 Clinic for Diagnostic Imaging, Diagnostic Imaging Research Unit (DIRU), University of Zurich, Zürich, CH-8057, Switzerland – name: 13 Analytical Solutions Group, Product Technology and Engineering, Jealott’s Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom – name: 16 Ecology and Forest Genetics, Institute of Forest Sciences (ICIFOR-INIA-CSIC), Madrid, 28040, Spain – name: 2 Institute of Inorganic and Analytical Chemistry, University of Münster, Münster, 48149, Germany – name: 26 CMFI Cluster of Excellence, University of Tuebingen, Tuebingen, 72076, Germany – name: 12 Datacraft Technologies, Mosman Park, WA, 6012, Australia – name: 3 Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, 160 00, Czech Republic – name: 9 BlockLab, Center for Large Datasystems Research, San Diego Supercomputer Center, La Jolla, CA, 92093, USA – name: 14 Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, 92037, USA – name: 17 Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA, 99352, USA – name: 7 Institute for Bio- and Geosciences (IBG-5), Forschungszentrum Jülich GmbH, Jülich, 52425, Germany – name: 24 Department of Biology, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA – name: 5 Steno Diabetes Center Copenhagen, Gentofte, 2820, Denmark – name: 19 School of Pharmaceutical Sciences, University of Geneva, Geneva, CH-1211, Switzerland – name: 22 Turku Bioscience Centre, University of Turku and Åbo Akademi University, Turku, 20520, Finland – name: 25 Institute of Neuropathology, University Hospital Münster, Münster, 48149, Germany – name: 1 Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, 92093, USA – name: 8 School of Engineering, Westlake University, Hangzhou, Zhejiang, 310000, China |
| Author_xml | – sequence: 1 givenname: Robin surname: Schmid fullname: Schmid, Robin organization: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, Institute of Inorganic and Analytical Chemistry, University of Münster, Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 2 givenname: Steffen orcidid: 0000-0002-4928-2526 surname: Heuckeroth fullname: Heuckeroth, Steffen organization: Institute of Inorganic and Analytical Chemistry, University of Münster – sequence: 3 givenname: Ansgar surname: Korf fullname: Korf, Ansgar organization: Institute of Inorganic and Analytical Chemistry, University of Münster – sequence: 4 givenname: Aleksandr surname: Smirnov fullname: Smirnov, Aleksandr organization: Department of Bioinformatics and Genomics, University of North Carolina at Charlotte – sequence: 5 givenname: Owen surname: Myers fullname: Myers, Owen organization: Department of Bioinformatics and Genomics, University of North Carolina at Charlotte – sequence: 6 givenname: Thomas S. orcidid: 0000-0002-7159-6628 surname: Dyrlund fullname: Dyrlund, Thomas S. organization: Steno Diabetes Center Copenhagen – sequence: 7 givenname: Roman orcidid: 0000-0003-1769-1509 surname: Bushuiev fullname: Bushuiev, Roman organization: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 8 givenname: Kevin J. surname: Murray fullname: Murray, Kevin J. organization: Department of Biochemistry, Molecular Biology, and Biophysics, University of Minnesota - Twin Cities – sequence: 9 givenname: Nils orcidid: 0000-0002-6540-6875 surname: Hoffmann fullname: Hoffmann, Nils organization: Institute for Bio- and Geosciences (IBG-5), Forschungszentrum Jülich GmbH – sequence: 10 givenname: Miaoshan surname: Lu fullname: Lu, Miaoshan organization: School of Engineering, Westlake University – sequence: 11 givenname: Abinesh surname: Sarvepalli fullname: Sarvepalli, Abinesh organization: BlockLab, Center for Large Datasystems Research, San Diego Supercomputer Center – sequence: 12 givenname: Zheng surname: Zhang fullname: Zhang, Zheng organization: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego – sequence: 13 givenname: Markus orcidid: 0000-0001-7557-0831 surname: Fleischauer fullname: Fleischauer, Markus organization: Chair for Bioinformatics, Friedrich Schiller University Jena – sequence: 14 givenname: Kai orcidid: 0000-0002-9056-0540 surname: Dührkop fullname: Dührkop, Kai organization: Chair for Bioinformatics, Friedrich Schiller University Jena – sequence: 15 givenname: Mark surname: Wesner fullname: Wesner, Mark organization: Institute of Inorganic and Analytical Chemistry, University of Münster – sequence: 16 givenname: Shawn J. orcidid: 0000-0003-2533-9310 surname: Hoogstra fullname: Hoogstra, Shawn J. organization: Agriculture and Agri-Food Canada, London Research and Development Centre – sequence: 17 givenname: Edward orcidid: 0000-0003-4351-3212 surname: Rudt fullname: Rudt, Edward organization: Institute of Inorganic and Analytical Chemistry, University of Münster – sequence: 18 givenname: Olena surname: Mokshyna fullname: Mokshyna, Olena organization: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 19 givenname: Corinna surname: Brungs fullname: Brungs, Corinna organization: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 20 givenname: Kirill surname: Ponomarov fullname: Ponomarov, Kirill organization: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 21 givenname: Lana surname: Mutabdžija fullname: Mutabdžija, Lana organization: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 22 givenname: Tito surname: Damiani fullname: Damiani, Tito organization: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences – sequence: 23 givenname: Chris J. surname: Pudney fullname: Pudney, Chris J. organization: Datacraft Technologies, Mosman Park – sequence: 24 givenname: Mark surname: Earll fullname: Earll, Mark organization: Analytical Solutions Group, Product Technology and Engineering, Jealott’s Hill International Research Centre – sequence: 25 givenname: Patrick O. surname: Helmer fullname: Helmer, Patrick O. organization: Institute of Inorganic and Analytical Chemistry, University of Münster – sequence: 26 givenname: Timothy R. orcidid: 0000-0002-3048-7679 surname: Fallon fullname: Fallon, Timothy R. organization: Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, University of California San Diego – sequence: 27 givenname: Tobias orcidid: 0000-0002-9744-8914 surname: Schulze fullname: Schulze, Tobias organization: Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - 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| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/36859716$$D View this record in MEDLINE/PubMed https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-104641$$DView record from Swedish Publication Index (Örebro universitet) |
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| Notes | SourceType-Scholarly Journals-1 ObjectType-Correspondence-1 content type line 14 content type line 23 L.-F.-N., A.R.-U., A.B., R.S., S.H., A.K., M.O., P.C.D., D.P., U.K., H.H., X.D., S.B. initiated and/or supervised projects related to MZmine development. R.S., D.P., L.-F.N., Mi.W. conceptualized and developed the FBMN and IIMN workflows in MZmine H.R. and A.J. planned and carried out animal study ZH235/17. K.D., M.F., R.S., S.H., S.B. assisted with the integration of SIRIUS and data exchange. A.R.-U., T.P. conceptualized the exact mass calibration module. M.L. developed support for the open data format ‘Aird’. Ma.W. developed the mass-voltammogram module. C.B., T.D., S.H., L.M., Ol.M., R.S., M.E. wrote the documentation for MZmine. S.H., R.S. developed parallel sample alignment. A.K. provided TDF-SDK for native .tdf import and supervised S.H. for its implementation. S.H., R.S., A.K. implemented imzML support and developed imaging feature detection. T.S.D implemented mzTab, MGF & MSP support and various peak information (FWHM, tailing factor, asymmetry factor, RT start and RT end). S.H., R.S., A.K., T.P. conceptualized the combined workflow for MALDI-IMS-MS imaging and LC-IMS-MS, developed the code, and tested the workflow. S.H. prepared sheep brain lipid extracts, prepared MALDI samples, acquired imaging data, analyzed imaging and chromatographic data. P.O.H., C.B. provided testing data and feedback for LC- and IMS-MS imaging workflows. Author contributions S.H., A.K. developed ion mobility feature detection. All authors edited and approved the final manuscript. S.H., R.S., P.C.D., T.P., A.K. wrote and edited the initial manuscript. R.S., Mi.W. developed parallel gap-filling. S.H. developed the ion mobility data support, native tdf support, ion mobility gap filling, added ion mobility visualization modules, recreated project load/save. R.S., S.H., D.P. conducted the performance tests. These authors contributed equally A.J. prepared thin sections and histologic tissue stainings of the sheep brain dataset and supplied the tissue samples for extraction. T.S., A.K., S.H., R.S., T.P., A.R.-U., A.B., N.H., D.P. were involved in the supervision of students for the Google Summer of Code program. E.R. acquired LC-IMS-MS2 lipid data. A.K., H.H. developed lipid annotation modules and workflows and made it IMS aware. R.S., S.H., A.K., T.P. A.S., Ow.M., T.S.D., R.B., K.J.M., N.H., M.L., A.S., Z.Z., M.F., K.D., Ma.W., Mi.W., S.J.H., Ol.M., K.P., C.J.P., T.R.F., T.S., and more have contributed open source code to MZmine. R.S., S.H., T.P. are coordinating the MZmine open source project. R.S., L.-F.N., D.P., A.S, Z.Z., Mi.W, P.C.D. contributed to the linking with GNPS to facilitate molecular networking in MZmine. R.S., C.B., A.K. worked on the mass spectral library creation and matching workflows. S.J.H. developed diagnostic fragmentation filtering. R.S., S.H. profiled and optimized MZmine’s memory consumption and processing throughput. |
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| Title | Integrative analysis of multimodal mass spectrometry data in MZmine 3 |
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