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<p><b>GNPS</b> (<b>G</b>lobal <b>N</b>atural <b>P</b>roduct <b>S</b>ocial Molecular Networking) ist eine <a href="Massenspektrometrie" title="Massenspektrometrie">Massenspektrometrie</a>-Datenbank und ein webbasiertes Verarbeitungswerkzeug für <a href="Massenspektrum" title="Massenspektrum">Massenspektren</a>.

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<div class="mw-heading mw-heading2"><h2 id="Geschichte">Geschichte</h2></div>

<p>GNPS war ursprünglich als System zur Ablage von Rohdaten und <a href="Soziales_Netzwerk_(Internet)" title="Soziales Netzwerk (Internet)">soziales Netzwerk</a> konzipiert.<sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> Der Fokus lag auf der Identifizierung von kleinen Molekülen mittels <a href="Tandem-Massenspektrometrie" class="mw-redirect" title="Tandem-Massenspektrometrie">Tandem-Massenspektrometrie</a> mit dem Ziel die chemisch-analytische Erkenntnis mit biologischen Fragestellungen zu verknüpfen. Hierfür werden die Spektren entsprechend annotiert.<sup id="cite_ref-2" class="reference"><a href="#cite_note-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> Um auch während der <a href="COVID-19-Pandemie" title="COVID-19-Pandemie">COVID-19-Pandemie</a> gemeinsam zu arbeiten, wurde das webbasierte <i>GNPS Dashboard</i> entwickelt, das Datenauswertung in einer <a href="Weboberfl%C3%A4che" class="mw-redirect" title="Weboberfläche">Weboberfläche</a> anbietet. Es erlaubt gemeinsam die Daten zu verarbeiten und Gutachtern im <a href="Peer_Review" title="Peer Review">Peer Review</a> die Verarbeitungsschritte nachzuvollziehen sowie letztendlich den <a href="FAIR-Prinzipien" title="FAIR-Prinzipien">FAIR-Prinzipien</a> zu genügen.<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> Da ähnliche <a href="Chemische_Struktur" title="Chemische Struktur">chemische Strukturen</a> auch ähnlich <a href="Fragmentierung_(Massenspektrometrie)" title="Fragmentierung (Massenspektrometrie)">Fragmentierungsmuster</a> erzeugen lassen sich mit GNPS auch Ionen zu strukturverwandten Substanzen zuordnen.<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> Die Fähigkeit wurde zudem auf <a href="Gaschromatographie_mit_Massenspektrometrie-Kopplung" title="Gaschromatographie mit Massenspektrometrie-Kopplung">Gaschromatographie mit Massenspektrometrie-Kopplung</a> erweitert.<sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> Zudem sind quantitative Analysen und die Auflösung von <a href="Isomerengemisch" title="Isomerengemisch">Isomerengemischen</a> möglich. Dabei werden auch Daten aus <a href="Ionen-Mobilit%C3%A4ts-Spektrometer" title="Ionen-Mobilitäts-Spektrometer">Ionen-Mobilitäts-Spektrometern</a> unterstützt.<sup id="cite_ref-6" class="reference"><a href="#cite_note-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup>

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<div class="mw-heading mw-heading2"><h2 id="Weblinks">Weblinks</h2></div>

<ul><li><a rel="nofollow" class="external text" href="https://gnps.ucsd.edu/">offizielle Website</a> (englisch)</li></ul>

<div class="mw-heading mw-heading2"><h2 id="Einzelnachweise">Einzelnachweise</h2></div>

<li id="cite_note-1"><span class="mw-cite-backlink"><a href="#cite_ref-1">↑</a></span> <span class="reference-text">Mingxun Wang, Jeremy J. Carver, Vanessa V. Phelan, Laura M. Sanchez, Neha Garg, Yao Peng, Don Duy Nguyen, Jeramie Watrous, Clifford A. Kapono, Tal Luzzatto-Knaan, Carla Porto, Amina Bouslimani, Alexey V. Melnik, Michael J. Meehan, Wei-Ting Liu, Max Crüsemann, Paul D. Boudreau, Eduardo Esquenazi, Mario Sandoval-Calderón, Roland D. Kersten, Laura A. Pace, Robert A. Quinn, Katherine R. Duncan, Cheng-Chih Hsu, Dimitrios J. Floros, Ronnie G. Gavilan, Karin Kleigrewe, Trent Northen, Rachel J. Dutton, Delphine Parrot, Erin E. Carlson, Bertrand Aigle, Charlotte F. Michelsen, Lars Jelsbak, Christian Sohlenkamp, Pavel Pevzner, Anna Edlund, Jeffrey McLean, Jörn Piel, Brian T. Murphy, Lena Gerwick, Chih-Chuang Liaw, Yu-Liang Yang, Hans-Ulrich Humpf, Maria Maansson, Robert A. Keyzers, Amy C. Sims, Andrew R. Johnson, Ashley M. Sidebottom, Brian E. Sedio, Andreas Klitgaard, Charles B. Larson, Cristopher A. Boya P, Daniel Torres-Mendoza, David J. Gonzalez, Denise B. Silva, Lucas M. Marques, Daniel P. Demarque, Egle Pociute, Ellis C. O'Neill, Enora Briand, Eric J. N. Helfrich, Eve A. Granatosky, Evgenia Glukhov, Florian Ryffel, Hailey Houson, Hosein Mohimani, Jenan J. Kharbush, Yi Zeng, Julia A. Vorholt, Kenji L. Kurita, Pep Charusanti, Kerry L. McPhail, Kristian Fog Nielsen, Lisa Vuong, Maryam Elfeki, Matthew F. Traxler, Niclas Engene, Nobuhiro Koyama, Oliver B. Vining, Ralph Baric, Ricardo R. Silva, Samantha J. Mascuch, Sophie Tomasi, Stefan Jenkins, Venkat Macherla, Thomas Hoffman, Vinayak Agarwal, Philip G. Williams, Jingqui Dai, Ram Neupane, Joshua Gurr, Andrés M. C. Rodríguez, Anne Lamsa, Chen Zhang, Kathleen Dorrestein, Brendan M. Duggan, Jehad Almaliti, Pierre-Marie Allard, Prasad Phapale, Louis-Felix Nothias, Theodore Alexandrov, Marc Litaudon, Jean-Luc Wolfender, Jennifer E. Kyle, Thomas O. Metz, Tyler Peryea, Dac-Trung Nguyen, Danielle VanLeer, Paul Shinn, Ajit Jadhav, Rolf Müller, Katrina M. Waters, Wenyuan Shi, Xueting Liu, Lixin Zhang, Rob Knight, Paul R. Jensen, Bernhard Ø Palsson, Kit Pogliano, Roger G. Linington, Marcelino Gutiérrez, Norberto P. Lopes, William H. Gerwick, Bradley S. Moore, Pieter C. Dorrestein, Nuno Bandeira: <cite style="font-style:italic">Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking</cite>. In: <cite style="font-style:italic"><a href="Nature_Biotechnology" title="Nature Biotechnology">Nature Biotechnology</a></cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>34</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>8</span>, August 2016, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>828–837</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1038/nbt.3597">10.1038/nbt.3597</a></span>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:GNPS&rft.atitle=Sharing+and+community+curation+of+mass+spectrometry+data+with+Global+Natural+Products+Social+Molecular+Networking&rft.au=Mingxun+Wang%2C+Jeremy+J.+Carver%2C+Vanessa+V.+Phelan%2C+...&rft.date=2016-08&rft.doi=10.1038%2Fnbt.3597&rft.genre=journal&rft.issue=8&rft.jtitle=Nature+Biotechnology&rft.pages=828-837&rft.volume=34" style="display:none"> </span></span>

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<li id="cite_note-2"><span class="mw-cite-backlink"><a href="#cite_ref-2">↑</a></span> <span class="reference-text">Allegra T. Aron, Emily C. Gentry, Kerry L. McPhail, Louis-Félix Nothias, Mélissa Nothias-Esposito, Amina Bouslimani, Daniel Petras, Julia M. Gauglitz, Nicole Sikora, Fernando Vargas, Justin J. J. van der Hooft, Madeleine Ernst, Kyo Bin Kang, Christine M. Aceves, Andrés Mauricio Caraballo-Rodríguez, Irina Koester, Kelly C. Weldon, Samuel Bertrand, Catherine Roullier, Kunyang Sun, Richard M. Tehan, Cristopher A. Boya P., Martin H. Christian, Marcelino Gutiérrez, Aldo Moreno Ulloa, Javier Andres Tejeda Mora, Randy Mojica-Flores, Johant Lakey-Beitia, Victor Vásquez-Chaves, Yilue Zhang, Angela I. Calderón, Nicole Tayler, Robert A. Keyzers, Fidele Tugizimana, Nombuso Ndlovu, Alexander A. Aksenov, Alan K. Jarmusch, Robin Schmid, Andrew W. Truman, Nuno Bandeira, Mingxun Wang, Pieter C. Dorrestein: <cite style="font-style:italic">Reproducible molecular networking of untargeted mass spectrometry data using GNPS</cite>. In: <cite style="font-style:italic">Nature Protocols</cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>15</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>6</span>, Juni 2020, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <span style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%221750-2799%22&key=cql">1750-2799</a></span>, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>1954–1991</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1038/s41596-020-0317-5">10.1038/s41596-020-0317-5</a></span>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:GNPS&rft.atitle=Reproducible+molecular+networking+of+untargeted+mass+spectrometry+data+using+GNPS&rft.au=Allegra+T.+Aron%2C+Emily+C.+Gentry%2C+Kerry+L.+McPhail%2C+...&rft.date=2020-06&rft.doi=10.1038%2Fs41596-020-0317-5&rft.genre=journal&rft.issn=1750-2799&rft.issue=6&rft.jtitle=Nature+Protocols&rft.pages=1954-1991&rft.volume=15" style="display:none"> </span></span>

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<li id="cite_note-3"><span class="mw-cite-backlink"><a href="#cite_ref-3">↑</a></span> <span class="reference-text">Daniel Petras, Vanessa V. Phelan, Deepa Acharya, Andrew E. Allen, Allegra T. Aron, Nuno Bandeira, Benjamin P. Bowen, Deirdre Belle-Oudry, Simon Boecker, Dale A. Cummings, Jessica M. Deutsch, Eoin Fahy, Neha Garg, Rachel Gregor, Jo Handelsman, Mirtha Navarro-Hoyos, Alan K. Jarmusch, Scott A. Jarmusch, Katherine Louie, Katherine N. Maloney, Michael T. Marty, Michael M. Meijler, Itzhak Mizrahi, Rachel L. Neve, Trent R. Northen, Carlos Molina-Santiago, Morgan Panitchpakdi, Benjamin Pullman, Aaron W. Puri, Robin Schmid, Shankar Subramaniam, Monica Thukral, Felipe Vasquez-Castro, Pieter C. Dorrestein, Mingxun Wang: <cite style="font-style:italic">GNPS Dashboard: collaborative exploration of mass spectrometry data in the web browser</cite>. In: <cite style="font-style:italic"><a href="Nature_Methods" title="Nature Methods">Nature Methods</a></cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>19</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>2</span>, Februar 2022, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>134–136</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1038/s41592-021-01339-5">10.1038/s41592-021-01339-5</a></span>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:GNPS&rft.atitle=GNPS+Dashboard%3A+collaborative+exploration+of+mass+spectrometry+data+in+the+web+browser&rft.au=Daniel+Petras%2C+Vanessa+V.+Phelan%2C+Deepa+Acharya%2C+...&rft.date=2022-02&rft.doi=10.1038%2Fs41592-021-01339-5&rft.genre=journal&rft.issue=2&rft.jtitle=Nature+Methods&rft.pages=134-136&rft.volume=19" style="display:none"> </span></span>

</li>

<li id="cite_note-4"><span class="mw-cite-backlink"><a href="#cite_ref-4">↑</a></span> <span class="reference-text">Robin Schmid, Daniel Petras, Louis-Félix Nothias, Mingxun Wang, Allegra T. Aron, Annika Jagels, Hiroshi Tsugawa, Johannes Rainer, Mar Garcia-Aloy, Kai Dührkop, Ansgar Korf, Tomáš Pluskal, Zdeněk Kameník, Alan K. Jarmusch, Andrés Mauricio Caraballo-Rodríguez, Kelly C. Weldon, Melissa Nothias-Esposito, Alexander A. Aksenov, Anelize Bauermeister, Andrea Albarracin Orio, Carlismari O. Grundmann, Fernando Vargas, Irina Koester, Julia M. Gauglitz, Emily C. Gentry, Yannick Hövelmann, Svetlana A. Kalinina, Matthew A. Pendergraft, Morgan Panitchpakdi, Richard Tehan, Audrey Le Gouellec, Gajender Aleti, Helena Mannochio Russo, Birgit Arndt, Florian Hübner, Heiko Hayen, Hui Zhi, Manuela Raffatellu, Kimberly A. Prather, Lihini I. Aluwihare, Sebastian Böcker, Kerry L. McPhail, Hans-Ulrich Humpf, Uwe Karst, Pieter C. Dorrestein: <cite style="font-style:italic">Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment</cite>. In: <cite style="font-style:italic"><a href="Nature_Communications" title="Nature Communications">Nature Communications</a></cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>12</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>1</span>, 22. Juni 2021, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>3832</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1038/s41467-021-23953-9">10.1038/s41467-021-23953-9</a></span>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:GNPS&rft.atitle=Ion+identity+molecular+networking+for+mass+spectrometry-based+metabolomics+in+the+GNPS+environment&rft.au=Robin+Schmid%2C+Daniel+Petras%2C+Louis-F%C3%A9lix+Nothias%2C+...&rft.date=2021-06-22&rft.doi=10.1038%2Fs41467-021-23953-9&rft.genre=journal&rft.issue=1&rft.jtitle=Nature+Communications&rft.pages=3832&rft.volume=12" style="display:none"> </span></span>

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<li id="cite_note-5"><span class="mw-cite-backlink"><a href="#cite_ref-5">↑</a></span> <span class="reference-text">Alexander A. Aksenov, Ivan Laponogov, Zheng Zhang, Sophie L. F. Doran, Ilaria Belluomo, Dennis Veselkov, Wout Bittremieux, Louis Felix Nothias, Mélissa Nothias-Esposito, Katherine N. Maloney, Biswapriya B. Misra, Alexey V. Melnik, Aleksandr Smirnov, Xiuxia Du, Kenneth L. Jones, Kathleen Dorrestein, Morgan Panitchpakdi, Madeleine Ernst, Justin J. J. van der Hooft, Mabel Gonzalez, Chiara Carazzone, Adolfo Amézquita, Chris Callewaert, James T. Morton, Robert A. 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 Kumar Barupal, Saleh Alseekh, Alisdair R. 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: <cite style="font-style:italic">Auto-deconvolution and molecular networking of gas chromatography-mass spectrometry data</cite>. In: <cite style="font-style:italic"><a href="Nature_Biotechnology" title="Nature Biotechnology">Nature Biotechnology</a></cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>39</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>2</span>, Februar 2021, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>169–173</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1038/s41587-020-0700-3">10.1038/s41587-020-0700-3</a></span>, <a class="external mw-magiclink-pmid" rel="nofollow" href="https://www.ncbi.nlm.nih.gov/pubmed/33169034?dopt=Abstract">PMID 33169034</a>, <a rel="nofollow" class="external text" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7971188/">PMC 7971188</a> (freier Volltext).<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:GNPS&rft.atitle=Auto-deconvolution+and+molecular+networking+of+gas+chromatography-mass+spectrometry+data&rft.au=Alexander+A.+Aksenov%2C+Ivan+Laponogov%2C+Zheng+Zhang%2C+...&rft.date=2021-02&rft.doi=10.1038%2Fs41587-020-0700-3&rft.genre=journal&rft.issue=2&rft.jtitle=Nature+Biotechnology&rft.pages=169-173&rft.pmc=7971188&rft.pmid=33169034&rft.volume=39" style="display:none"> </span></span>

</li>

<li id="cite_note-6"><span class="mw-cite-backlink"><a href="#cite_ref-6">↑</a></span> <span class="reference-text">Louis-Félix Nothias, Daniel Petras, Robin Schmid, Kai Dührkop, Johannes Rainer, Abinesh Sarvepalli, Ivan Protsyuk, Madeleine Ernst, Hiroshi Tsugawa, Markus Fleischauer, Fabian Aicheler, Alexander A. Aksenov, Oliver Alka, Pierre-Marie Allard, Aiko Barsch, Xavier Cachet, Andres Mauricio Caraballo-Rodriguez, Ricardo R. Da Silva, Tam Dang, Neha Garg, Julia M. Gauglitz, Alexey Gurevich, Giorgis Isaac, Alan K. Jarmusch, Zdeněk Kameník, Kyo Bin Kang, Nikolas Kessler, Irina Koester, Ansgar Korf, Audrey Le Gouellec, Marcus Ludwig, Christian Martin H., Laura-Isobel McCall, Jonathan McSayles, Sven W. Meyer, Hosein Mohimani, Mustafa Morsy, Oriane Moyne, Steffen Neumann, Heiko Neuweger, Ngoc Hung Nguyen, Melissa Nothias-Esposito, Julien Paolini, Vanessa V. Phelan, Tomáš Pluskal, Robert A. Quinn, Simon Rogers, Bindesh Shrestha, Anupriya Tripathi, Justin J. J. van der Hooft, Fernando Vargas, Kelly C. Weldon, Michael Witting, Heejung Yang, Zheng Zhang, Florian Zubeil, Oliver Kohlbacher, Sebastian Böcker, Theodore Alexandrov, Nuno Bandeira, Mingxun Wang, Pieter C. Dorrestein: <cite style="font-style:italic">Feature-based molecular networking in the GNPS analysis environment</cite>. In: <cite style="font-style:italic"><a href="Nature_Methods" title="Nature Methods">Nature Methods</a></cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>17</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>9</span>, September 2020, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>905–908</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1038/s41592-020-0933-6">10.1038/s41592-020-0933-6</a></span>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:GNPS&rft.atitle=Feature-based+molecular+networking+in+the+GNPS+analysis+environment&rft.au=Louis-F%C3%A9lix+Nothias%2C+Daniel+Petras%2C+Robin+Schmid%2C+...&rft.date=2020-09&rft.doi=10.1038%2Fs41592-020-0933-6&rft.genre=journal&rft.issue=9&rft.jtitle=Nature+Methods&rft.pages=905-908&rft.volume=17" style="display:none"> </span></span>

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