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Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS
View ORCID ProfileAlexander A. Aksenov, Ivan Laponogov, Zheng Zhang, Sophie LF Doran, Ilaria Belluomo, Dennis Veselkov, Wout Bittremieux, Louis Felix Nothias, Mélissa Nothias-Esposito, Katherine N. Maloney, Biswapriya B. Misra, Alexey V. Melnik, Kenneth L. Jones II, Kathleen Dorrestein, Morgan Panitchpakdi, Madeleine Ernst, View ORCID ProfileJustin J.J. van der Hooft, Mabel Gonzalez, Chiara Carazzone, Adolfo Amézquita, Chris Callewaert, James Morton, Robert Quinn, Amina Bouslimani, Andrea Albarracín Orio, Daniel Petras, Andrea M. Smania, Sneha P. Couvillion, Meagan C. Burnet, Carrie D. Nicora, Erika Zink, Thomas O. Metz, Viatcheslav Artaev, Elizabeth Humston-Fulmer, Rachel Gregor, Michael M. Meijler, Itzhak Mizrahi, Stav Eyal, Brooke Anderson, Rachel Dutton, Raphaël Lugan, Pauline Le Boulch, Yann Guitton, Stephanie Prevost, Audrey Poirier, Gaud Dervilly, Bruno Le Bizec, Aaron Fait, Noga Sikron Persi, Chao Song, Kelem Gashu, Roxana Coras, Monica Guma, Julia Manasson, Jose U. Scher, Dinesh Barupal, Saleh Alseekh, Alisdair Fernie, Reza Mirnezami, Vasilis Vasiliou, Robin Schmid, Roman S. Borisov, Larisa N. Kulikova, View ORCID ProfileRob Knight, Mingxun Wang, George B Hanna, Pieter C. Dorrestein, Kirill Veselkov
doi: https://doi.org/10.1101/2020.01.13.905091
Alexander A. Aksenov
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Ivan Laponogov
3Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London SW7 2AZ
Zheng Zhang
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
Sophie LF Doran
3Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London SW7 2AZ
Ilaria Belluomo
3Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London SW7 2AZ
Dennis Veselkov
4Intelligify Limited, 160 Kemp House, City Road, London, United Kingdom, EC1V 2NX
Wout Bittremieux
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
35Department of Computer Science, University of California, San Diego, La Jolla, CA, USA
Louis Felix Nothias
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Mélissa Nothias-Esposito
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Katherine N. Maloney
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
27Department of Chemistry, Point Loma Nazarene University, 3900 Lomaland Drive, San Diego, CA, 92106 USA
Biswapriya B. Misra
5Center for Precision Medicine, Department of Internal Medicine, Section of Molecular Medicine, Wake Forest School of Medicine, Medical Center Boulevard, Winston-Salem NC 27157
Alexey V. Melnik
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
Kenneth L. Jones II
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
Kathleen Dorrestein
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Morgan Panitchpakdi
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
Madeleine Ernst
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
33Center for Newborn Screening, Department of Congenital Disorders, Statens Serum Institut, Copenhagen, Denmark
Justin J.J. van der Hooft
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
38Bioinformatics Group, Wageningen University, Droevendaalsesteeg 1, 6708 PB, Wageningen, the Netherlands
Mabel Gonzalez
6Department of Chemistry, Universidad de los Andes, Bogotá, Colombia
Chiara Carazzone
6Department of Chemistry, Universidad de los Andes, Bogotá, Colombia
Adolfo Amézquita
7Department of Biological Sciences, Universidad de los Andes, Bogotá, Colombia
Chris Callewaert
8Center for Microbial Ecology and Technology, Coupure Links 653, 9000 Ghent, Belgium
9Department of Pediatrics, University of California, San Diego, La Jolla, CA, USA
James Morton
9Department of Pediatrics, University of California, San Diego, La Jolla, CA, USA
Robert Quinn
10Department of Biochemistry and Molecular Biology, Michigan State University, 603 Wilson Rd, East Lansing, MI 48824
Amina Bouslimani
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Andrea Albarracín Orio
11IRNASUS, Universidad Católica de Córdoba, CONICET, Facultad de Ciencias Agropecuarias. Córdoba, Argentina
Daniel Petras
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Andrea M. Smania
31Universidad Nacional de Córdoba, Facultad de Ciencias Químicas, Departamento de Química Biológica Ranwel Caputto, Córdoba, Argentina
32CONICET, Universidad Nacional de Córdoba, Centro de Investigaciones en Química Biológica de Córdoba (CIQUIBIC), Córdoba, Argentina
Sneha P. Couvillion
12Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352
Meagan C. Burnet
12Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352
Carrie D. Nicora
12Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352
Erika Zink
12Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352
Thomas O. Metz
12Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352
Viatcheslav Artaev
13LECO Corporation, 3000 Lakeview Avenue, St. Joseph, MI 49085
Elizabeth Humston-Fulmer
13LECO Corporation, 3000 Lakeview Avenue, St. Joseph, MI 49085
Rachel Gregor
37Department of Chemistry and the National Institute for Biotechnology in the Negev, Ben-Gurion University of the Negev, Beer-Sheva, Israel
Michael M. Meijler
37Department of Chemistry and the National Institute for Biotechnology in the Negev, Ben-Gurion University of the Negev, Beer-Sheva, Israel
Itzhak Mizrahi
36Department of Life Sciences and the National Institute for Biotechnology in the Negev, Ben-Gurion University of the Negev, Beer-Sheva, Israel
Stav Eyal
36Department of Life Sciences and the National Institute for Biotechnology in the Negev, Ben-Gurion University of the Negev, Beer-Sheva, Israel
Brooke Anderson
15Division of Biological Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Rachel Dutton
15Division of Biological Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Raphaël Lugan
16UMR Qualisud, Université d’Avignon et des Pays du Vaucluse, Agrosciences, 84000 Avignon, France
Pauline Le Boulch
16UMR Qualisud, Université d’Avignon et des Pays du Vaucluse, Agrosciences, 84000 Avignon, France
Yann Guitton
17Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA), Oniris, INRA, 44307 Nantes, France
Stephanie Prevost
17Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA), Oniris, INRA, 44307 Nantes, France
Audrey Poirier
17Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA), Oniris, INRA, 44307 Nantes, France
Gaud Dervilly
17Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA), Oniris, INRA, 44307 Nantes, France
Bruno Le Bizec
17Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA), Oniris, INRA, 44307 Nantes, France
Aaron Fait
14The French Associates Institute for Agriculture and Biotechnology of Dryland, The Jacob Blaustein Institutes for Desert Research, Ben Gurion University of the Negev, 84990 Sede Boqer Campus, Israel
Noga Sikron Persi
14The French Associates Institute for Agriculture and Biotechnology of Dryland, The Jacob Blaustein Institutes for Desert Research, Ben Gurion University of the Negev, 84990 Sede Boqer Campus, Israel
Chao Song
14The French Associates Institute for Agriculture and Biotechnology of Dryland, The Jacob Blaustein Institutes for Desert Research, Ben Gurion University of the Negev, 84990 Sede Boqer Campus, Israel
Kelem Gashu
14The French Associates Institute for Agriculture and Biotechnology of Dryland, The Jacob Blaustein Institutes for Desert Research, Ben Gurion University of the Negev, 84990 Sede Boqer Campus, Israel
Roxana Coras
18Division of Rheumatology, Department of Medicine, University of California San Diego, La Jolla, CA
Monica Guma
18Division of Rheumatology, Department of Medicine, University of California San Diego, La Jolla, CA
Julia Manasson
21Division of Rheumatology, Department of Medicine, New York University School of Medicine, New York, NY
Jose U. Scher
21Division of Rheumatology, Department of Medicine, New York University School of Medicine, New York, NY
Dinesh Barupal
19NIH West-Coast Metabolomics Center for Compound Identification, University of California Davis, Davis CA USA
Saleh Alseekh
20Max-Planck Institute for Molecular Plant Physiology, 14476, Potsdam-Golm, Germany
29Center of Plant Systems Biology and Biotechnology (CPSBB), Plovdiv, Bulgaria
Alisdair Fernie
20Max-Planck Institute for Molecular Plant Physiology, 14476, Potsdam-Golm, Germany
29Center of Plant Systems Biology and Biotechnology (CPSBB), Plovdiv, Bulgaria
Reza Mirnezami
28Department of Colorectal Surgery, Royal Free Hospital NHS Foundation Trust, Pond Street, Hampstead, London NW3 2QG
Vasilis Vasiliou
22Department of Environmental Health Sciences, Yale School of Public Health, Yale University, New Haven, CT, USA
Robin Schmid
23Institute of Inorganic and Analytical Chemistry, Corrensstr. 28/30, 48149 Münster, Germany
Roman S. Borisov
24A.V.Topchiev Institute of Petrochemical Synthesis RAS, 29 Leninsky pr., Moscow, 119991 Russian Federation
Larisa N. Kulikova
25Peoples’ Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198 Russian Federation
Rob Knight
9Department of Pediatrics, University of California, San Diego, La Jolla, CA, USA
26UCSD center for Microbiome Innovation, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
34Department of Bioengineering, University of California, San Diego, La Jolla, CA, USA
35Department of Computer Science, University of California, San Diego, La Jolla, CA, USA
Mingxun Wang
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
George B Hanna
3Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London SW7 2AZ
Pieter C. Dorrestein
1Skaggs of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
9Department of Pediatrics, University of California, San Diego, La Jolla, CA, USA
26UCSD center for Microbiome Innovation, University of San Diego, California, 9500 Gilman Dr. La Jolla CA 92093
Kirill Veselkov
3Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London SW7 2AZ
https://www.youtube.com/watch?v=yrru-5nrsdk&feature=youtu.be
https://www.youtube.com/watch?v=MblruOSglgI&feature=youtu.be
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https://www.youtube.com/watch?v=_PehOiBqzzY&feature=youtu.be
Posted January 14, 2020.
Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS
Alexander A. Aksenov, Ivan Laponogov, Zheng Zhang, Sophie LF Doran, Ilaria Belluomo, Dennis Veselkov, Wout Bittremieux, Louis Felix Nothias, Mélissa Nothias-Esposito, Katherine N. Maloney, Biswapriya B. Misra, Alexey V. Melnik, Kenneth L. Jones II, Kathleen Dorrestein, Morgan Panitchpakdi, Madeleine Ernst, Justin J.J. van der Hooft, Mabel Gonzalez, Chiara Carazzone, Adolfo Amézquita, Chris Callewaert, James Morton, Robert Quinn, Amina Bouslimani, Andrea Albarracín Orio, Daniel Petras, Andrea M. Smania, Sneha P. Couvillion, Meagan C. Burnet, Carrie D. Nicora, Erika Zink, Thomas O. Metz, Viatcheslav Artaev, Elizabeth Humston-Fulmer, Rachel Gregor, Michael M. Meijler, Itzhak Mizrahi, Stav Eyal, Brooke Anderson, Rachel Dutton, Raphaël Lugan, Pauline Le Boulch, Yann Guitton, Stephanie Prevost, Audrey Poirier, Gaud Dervilly, Bruno Le Bizec, Aaron Fait, Noga Sikron Persi, Chao Song, Kelem Gashu, Roxana Coras, Monica Guma, Julia Manasson, Jose U. Scher, Dinesh Barupal, Saleh Alseekh, Alisdair Fernie, Reza Mirnezami, Vasilis Vasiliou, Robin Schmid, Roman S. Borisov, Larisa N. Kulikova, Rob Knight, Mingxun Wang, George B Hanna, Pieter C. Dorrestein, Kirill Veselkov
bioRxiv 2020.01.13.905091; doi: https://doi.org/10.1101/2020.01.13.905091
Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS
Alexander A. Aksenov, Ivan Laponogov, Zheng Zhang, Sophie LF Doran, Ilaria Belluomo, Dennis Veselkov, Wout Bittremieux, Louis Felix Nothias, Mélissa Nothias-Esposito, Katherine N. Maloney, Biswapriya B. Misra, Alexey V. Melnik, Kenneth L. Jones II, Kathleen Dorrestein, Morgan Panitchpakdi, Madeleine Ernst, Justin J.J. van der Hooft, Mabel Gonzalez, Chiara Carazzone, Adolfo Amézquita, Chris Callewaert, James Morton, Robert Quinn, Amina Bouslimani, Andrea Albarracín Orio, Daniel Petras, Andrea M. Smania, Sneha P. Couvillion, Meagan C. Burnet, Carrie D. Nicora, Erika Zink, Thomas O. Metz, Viatcheslav Artaev, Elizabeth Humston-Fulmer, Rachel Gregor, Michael M. Meijler, Itzhak Mizrahi, Stav Eyal, Brooke Anderson, Rachel Dutton, Raphaël Lugan, Pauline Le Boulch, Yann Guitton, Stephanie Prevost, Audrey Poirier, Gaud Dervilly, Bruno Le Bizec, Aaron Fait, Noga Sikron Persi, Chao Song, Kelem Gashu, Roxana Coras, Monica Guma, Julia Manasson, Jose U. Scher, Dinesh Barupal, Saleh Alseekh, Alisdair Fernie, Reza Mirnezami, Vasilis Vasiliou, Robin Schmid, Roman S. Borisov, Larisa N. Kulikova, Rob Knight, Mingxun Wang, George B Hanna, Pieter C. Dorrestein, Kirill Veselkov
bioRxiv 2020.01.13.905091; doi: https://doi.org/10.1101/2020.01.13.905091
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