Deliverables Documents, reports (1) Evaluation of the online engine A report on the expert evaluation of the online engine and individual deployable packages using gold standard datasets. A whitepaper with recommendations to users concerning the choice of the platform (workstation, server, cloud). Publications Peer reviewed articles (20) Meta-mass shift chemical profiling of metabolomes from coral reefs Author(s): Aaron C. Hartmann, Daniel Petras, Robert A. Quinn, Ivan Protsyuk, Frederick I. Archer, Emma Ransome, Gareth J. Williams, Barbara A. Bailey, Mark J. A. Vermeij, Theodore Alexandrov, Pieter C. Dorrestein, Forest L. Rohwer Published in: Proceedings of the National Academy of Sciences, Issue 114/44, 2017, Page(s) 11685-11690, ISSN 0027-8424 Publisher: National Academy of Sciences DOI: 10.1073/pnas.1710248114 Digitizing mass spectrometry data to explore the chemical diversity and distribution of marine cyanobacteria and algae Author(s): Tal Luzzatto-Knaan, Neha Garg, Mingxun Wang, Evgenia Glukhov, Yao Peng, Gail Ackermann, Amnon Amir, Brendan M Duggan, Sergey Ryazanov, Lena Gerwick, Rob Knight, Theodore Alexandrov, Nuno Bandeira, William H Gerwick, Pieter C Dorrestein Published in: eLife, Issue 6, 2017, ISSN 2050-084X Publisher: eLife Sciences Publications DOI: 10.7554/eLife.24214 Creating a 3D microbial and chemical snapshot of a human habitat Author(s): Clifford A. Kapono, James T. Morton, Amina Bouslimani, Alexey V. Melnik, Kayla Orlinsky, Tal Luzzatto Knaan, Neha Garg, Yoshiki Vázquez-Baeza, Ivan Protsyuk, Stefan Janssen, Qiyun Zhu, Theodore Alexandrov, Larry Smarr, Rob Knight, Pieter C. Dorrestein Published in: Scientific Reports, Issue 8/1, 2018, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-018-21541-4 N-acyl Taurines and Acylcarnitines Cause an Imbalance in Insulin Synthesis and Secretion Provoking β Cell Dysfunction in Type 2 Diabetes Author(s): Michaela Aichler, Daniela Borgmann, Jan Krumsiek, Achim Buck, Patrick E. MacDonald, Jocelyn E. Manning Fox, James Lyon, Peter E. Light, Susanne Keipert, Martin Jastroch, Annette Feuchtinger, Nikola S. Mueller, Na Sun, Andrew Palmer, Theodore Alexandrov, Martin Hrabe de Angelis, Susanne Neschen, Matthias H. Tschöp, Axel Walch Published in: Cell Metabolism, Issue 25/6, 2017, Page(s) 1334-1347.e4, ISSN 1550-4131 Publisher: Cell Press DOI: 10.1016/j.cmet.2017.04.012 Translational utility of a hierarchical classification strategy in biomolecular data analytics Author(s): Dieter Galea, Paolo Inglese, Lidia Cammack, Nicole Strittmatter, Monica Rebec, Reza Mirnezami, Ivan Laponogov, James Kinross, Jeremy Nicholson, Zoltan Takats, Kirill A. Veselkov Published in: Scientific Reports, Issue 7/1, 2017, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-017-14092-7 Bioactivity-Based Molecular Networking for the Discovery of Drug Leads in Natural Product Bioassay-Guided Fractionation Author(s): Louis-Félix Nothias, Mélissa Nothias-Esposito, Ricardo da Silva, Mingxun Wang, Ivan Protsyuk, Zheng Zhang, Abi Sarvepalli, Pieter Leyssen, David Touboul, Jean Costa, Julien Paolini, Theodore Alexandrov, Marc Litaudon, Pieter C. Dorrestein Published in: Journal of Natural Products, Issue 81/4, 2018, Page(s) 758-767, ISSN 0163-3864 Publisher: American Chemical Society DOI: 10.1021/acs.jnatprod.7b00737 ChemDistiller: an engine for metabolite annotation in mass spectrometry Author(s): Ivan Laponogov, Noureddin Sadawi, Dieter Galea, Reza Mirnezami, Kirill A Veselkov Published in: Bioinformatics, Issue 34/12, 2018, Page(s) 2096-2102, ISSN 1367-4803 Publisher: Oxford University Press DOI: 10.1093/bioinformatics/bty080 Bi-clustering of metabolic data using matrix factorization tools Author(s): Quan Gu, Kirill Veselkov Published in: Methods, 2018, ISSN 1046-2023 Publisher: Academic Press DOI: 10.1016/j.ymeth.2018.02.004 Exploiting and assessing multi-source data for supervised biomedical named entity recognition Author(s): Dieter Galea, Ivan Laponogov, Kirill Veselkov Published in: Bioinformatics, Issue 34/14, 2018, Page(s) 2474-2482, ISSN 1367-4803 Publisher: Oxford University Press DOI: 10.1093/bioinformatics/bty152 BASIS: High-performance bioinformatics platform for processing of large-scale mass spectrometry imaging data in chemically augmented histology Author(s): Kirill Veselkov, Jonathan Sleeman, Emmanuelle Claude, Johannes P. C. Vissers, Dieter Galea, Anna Mroz, Ivan Laponogov, Mark Towers, Robert Tonge, Reza Mirnezami, Zoltan Takats, Jeremy K. Nicholson, James I. Langridge Published in: Scientific Reports, Issue 8/1, 2018, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-018-22499-z Integration of 3D multimodal imaging data of a head and neck cancer and advanced feature recognition Author(s): Judith M. Lotz, Franziska Hoffmann, Johannes Lotz, Stefan Heldmann, Dennis Trede, Janina Oetjen, Michael Becker, Günther Ernst, Peter Maass, Theodore Alexandrov, Orlando Guntinas-Lichius, Herbert Thiele, Ferdinand von Eggeling. Published in: Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, Issue Volume 1864, Issue 9, 2016, ISSN 1570-9639 Publisher: Elsevier BV DOI: 10.1016/j.bbapap.2016.08.018 Where imaging mass spectrometry stands: here are the numbers Author(s): Palmer, A., Trede, D., Alexandrov, T. Published in: Metabolomics, Issue 12: 107, 2016, Page(s) 107, ISSN 1573-3882 Publisher: Springer Verlag DOI: 10.1007/s11306-016-1047-0 FDR-controlled metabolite annotation for high-resolution imaging mass spectrometry Author(s): Andrew Palmer, Prasad Phapale, Ilya Chernyavsky, Regis Lavigne, Dominik Fay, Artem Tarasov, Vitaly Kovalev, Jens Fuchser, Sergey Nikolenko, Charles Pineau, Michael Becker, Theodore Alexandrov Published in: Nature Methods, Issue 14/1, 2016, Page(s) 57-60, ISSN 1548-7091 Publisher: Nature Publishing Group DOI: 10.1038/nmeth.4072 Lifestyle chemistries from phones for individual profiling Author(s): Amina Bouslimani, Alexey V. Melnik, Zhenjiang Xu, Amnon Amir, Ricardo R. da Silva, Mingxun Wang, Nuno Bandeira, Theodore Alexandrov, Rob Knight, and Pieter C. Dorrestein Published in: PNAS, Issue vol 113 no 48, 2016, Page(s) E7645–E7654, ISSN 0027-8424 Publisher: National Academy of Sciences DOI: 10.1073/pnas.1610019113 Investigating the spatial distribution of growth anomalies affecting Montipora capitata corals in a 3-dimensional framework Author(s): John H.R. Burns, Theodore Alexandrov, Ekaterina Ovchinnikova, Ruth D. Gates, Misaki Takabayashi Published in: Journal of Invertebrate Pathology, Issue Volume 140, 2016, Page(s) 51-57, ISSN 0022-2011 Publisher: Academic Press DOI: 10.1016/j.jip.2016.08.007 Mass Spectrometry-Based Visualization of Molecules Associated with Human Habitats Author(s): Petras, Daniel; Wojnicz, Aneta; Morton, Jamie; McCall, Laura-Isobel; Hook, Vivian; Yang, Jin; Steffen, Dana; Quinn, Robert A.; Knight, Rob; Podvin, Sonia; Garg, Neha; Vargas, Fernando; Tuttle, Robert; Bouslimani, Amina; Dang, Tam; Kapono, Clifford A.; Ling, Tie-Jun; Sapp, Valerie; Luzzatto-Knaan, Tal; Meehan, Michael J; Shires, Sarah; Merritt, Jonathan K.; Jiang, Yike; Bandeira, Nuno; Todoric, Jel Published in: Analytical Chemistry, Issue 2, 2016, Page(s) 10775–10784, ISSN 0003-2700 Publisher: American Chemical Society DOI: 10.1021/acs.analchem.6b03456 Imaging of Esophageal Lymph Node Metastases by Desorption Electrospray Ionization Mass Spectrometry Author(s): Nima Abbassi-Ghadi, Ottmar Golf, Sacheen Kumar, Stefan Antonowicz, James S. McKenzie, Juzheng Huang, Nicole Strittmatter, Hiromi Kudo, Emrys A. Jones, Kirill Veselkov, Robert Goldin, Zoltan Takats, George B. Hanna Published in: Cancer Research, Issue 76/19, 2016, Page(s) 5647-5656, ISSN 0008-5472 Publisher: American Association for Cancer Research DOI: 10.1158/0008-5472.CAN-16-0699 Spatial Molecular Architecture of the Microbial Community of a Peltigera Lichen Author(s): Alexandrov, Theodore; Cichewicz, Robert H.; Sanchez, Laura M; Garg, Neha; Mohimani, Hosein; Zeng, Yi; Miao, Vivian; Edlund, Anna; Cai, Shengxin; Dorrestein, Pieter C.; Gurevich, Alexey; Luzzatto-Knaan, Tal; Lim, Yan Wei; Melnik, Alexey V; Rohwer, Forest; Pevzner, Pavel A.; Schiffler, Stefan Published in: mSystems, Issue Volume 1 Issue 6, 2016, ISSN 2379-5077 Publisher: American Society for Microbiology DOI: 10.1128/mSystems.00139-16 Data for spatial analysis of growth anomaly lesions on Montipora capitata coral colonies using 3D reconstruction techniques Author(s): Misaki Takabayashi; Burns, John H.R.; Ruth D. Gates; Theodore Alexandrov; Katya Ovchinnikova Published in: Data in Brief, Issue 1, 2016, ISSN 2352-3409 Publisher: Elsevier BV DOI: 10.1016/j.dib.2016.09.009 From single cells to our planet—recent advances in using mass spectrometry for spatially resolved metabolomics Author(s): Daniel Petras, Alan K Jarmusch, Pieter C Dorrestein Published in: Current Opinion in Chemical Biology, Issue Volume 36, 2017, Page(s) 24-31, ISSN 1367-5931 Publisher: Elsevier BV DOI: 10.1016/j.cbpa.2016.12.018 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
