Ion Identity Molecular Networking in the GNPS Environment
- Autores
- Schmid, Robin; Petras, Daniel; Nothias, Louis Félix; Wang, Mingxun; Aron, Allegra T.; Jagels, Annika; Tsugawa, Hiroshi; Rainer, Johannes; Garcia-Aloy, Mar; Dührkop, Kai; Korf, Ansgar; Pluskal, Tomáš; Kameník, Zdeněk; Jarmusch, Alan K.; Caraballo Rodríguez, Andrés Mauricio; Weldon, Kelly; Nothias Esposito, Melissa; Aksenov, Alexander A.; Bauermeister, Anelize; Albarracín Orio, Andrea Georgina; Grundmann, Carlismari O.; Vargas, Fernando; Koester, Irina; Gauglitz, Julia M.; Gentry, Emily C.; Hövelmann, Yannick; Kalinina, Svetlana A.; Pendergraft, Matthew A.; Panitchpakdi, Morgan W.; Tehan, Richard; Le Gouellec, Audrey; Aleti, Gajender; Mannochio Russo, Helena; Arndt, Birgit; Hübner, Florian; Hayen, Heiko; Zhi, Hui; Raffatellu, Manuela; Prather, Kimberly A.; Aluwihare, Lihini I.; Böcker, Sebastian; McPhail, Kerry L.; Humpf, Hans-Ulrich; Karst, Uwe; Dorrestein, Pieter
- Año de publicación
- 2020
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion species of the same molecule, we developed Ion Identity Molecular Networking. These new relationships improve network connectivity, are shown to reveal novel ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral libraries.
Fil: Schmid, Robin. University Of Munster; Alemania
Fil: Petras, Daniel. University Of California At San Diego. Skaggs School Of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center.; Estados Unidos
Fil: Nothias, Louis Félix. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Wang, Mingxun. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Aron, Allegra T.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Jagels, Annika. University of Munster; Alemania
Fil: Tsugawa, Hiroshi. RIKEN Center for Sustainable Resource Science; Japón
Fil: Rainer, Johannes. University of Lübeck; Italia
Fil: Garcia-Aloy, Mar. University of Lübeck; Italia
Fil: Dührkop, Kai. Universitat Jena; Alemania
Fil: Korf, Ansgar. University of Munster; Alemania
Fil: Pluskal, Tomáš. Czech Academy of Sciences; República Checa
Fil: Kameník, Zdeněk. Czech Academy of Sciences; República Checa
Fil: Jarmusch, Alan K.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Caraballo Rodríguez, Andrés Mauricio. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Weldon, Kelly. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Nothias Esposito, Melissa. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Aksenov, Alexander A.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Bauermeister, Anelize. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Albarracín Orio, Andrea Georgina. Universidad Católica de Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J.; Argentina
Fil: Grundmann, Carlismari O.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Vargas, Fernando. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Koester, Irina. University of California at San Diego; Estados Unidos
Fil: Gauglitz, Julia M.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Gentry, Emily C.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Hövelmann, Yannick. University of Munster; Alemania
Fil: Kalinina, Svetlana A.. University of Munster; Alemania
Fil: Pendergraft, Matthew A.. University of California at San Diego; Estados Unidos
Fil: Panitchpakdi, Morgan W.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Tehan, Richard. Oregon State University; Estados Unidos
Fil: Le Gouellec, Audrey. Universite Grenoble Alpes; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Aleti, Gajender. University of California at San Diego; Estados Unidos
Fil: Mannochio Russo, Helena. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
Fil: Arndt, Birgit. University of Munster; Alemania
Fil: Hübner, Florian. University of Munster; Alemania
Fil: Hayen, Heiko. University of Munster; Alemania
Fil: Zhi, Hui. University of California at San Diego; Estados Unidos
Fil: Raffatellu, Manuela. University of California at San Diego; Estados Unidos
Fil: Prather, Kimberly A.. University of California at San Diego; Estados Unidos
Fil: Aluwihare, Lihini I.. University of California at San Diego; Estados Unidos
Fil: Böcker, Sebastian. Friedrich-Schiller-University, Jena; Alemania
Fil: McPhail, Kerry L.. State University of Oregon; Estados Unidos
Fil: Humpf, Hans-Ulrich. University of Munster; Alemania
Fil: Karst, Uwe. University of Munster; Francia
Fil: Dorrestein, Pieter. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos - Materia
-
METABOLOMICS
NATURAL PRODUCTS
MOLECULAR NETWORKING
BIOINFORMATICS - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/141373
Ver los metadatos del registro completo
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Ion Identity Molecular Networking in the GNPS EnvironmentSchmid, RobinPetras, DanielNothias, Louis FélixWang, MingxunAron, Allegra T.Jagels, AnnikaTsugawa, HiroshiRainer, JohannesGarcia-Aloy, MarDührkop, KaiKorf, AnsgarPluskal, TomášKameník, ZdeněkJarmusch, Alan K.Caraballo Rodríguez, Andrés MauricioWeldon, KellyNothias Esposito, MelissaAksenov, Alexander A.Bauermeister, AnelizeAlbarracín Orio, Andrea GeorginaGrundmann, Carlismari O.Vargas, FernandoKoester, IrinaGauglitz, Julia M.Gentry, Emily C.Hövelmann, YannickKalinina, Svetlana A.Pendergraft, Matthew A.Panitchpakdi, Morgan W.Tehan, RichardLe Gouellec, AudreyAleti, GajenderMannochio Russo, HelenaArndt, BirgitHübner, FlorianHayen, HeikoZhi, HuiRaffatellu, ManuelaPrather, Kimberly A.Aluwihare, Lihini I.Böcker, SebastianMcPhail, Kerry L.Humpf, Hans-UlrichKarst, UweDorrestein, PieterMETABOLOMICSNATURAL PRODUCTSMOLECULAR NETWORKINGBIOINFORMATICShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion species of the same molecule, we developed Ion Identity Molecular Networking. These new relationships improve network connectivity, are shown to reveal novel ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral libraries.Fil: Schmid, Robin. University Of Munster; AlemaniaFil: Petras, Daniel. University Of California At San Diego. Skaggs School Of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center.; Estados UnidosFil: Nothias, Louis Félix. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Wang, Mingxun. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Aron, Allegra T.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Jagels, Annika. University of Munster; AlemaniaFil: Tsugawa, Hiroshi. RIKEN Center for Sustainable Resource Science; JapónFil: Rainer, Johannes. University of Lübeck; ItaliaFil: Garcia-Aloy, Mar. University of Lübeck; ItaliaFil: Dührkop, Kai. Universitat Jena; AlemaniaFil: Korf, Ansgar. University of Munster; AlemaniaFil: Pluskal, Tomáš. Czech Academy of Sciences; República ChecaFil: Kameník, Zdeněk. Czech Academy of Sciences; República ChecaFil: Jarmusch, Alan K.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Caraballo Rodríguez, Andrés Mauricio. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Weldon, Kelly. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Nothias Esposito, Melissa. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Aksenov, Alexander A.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Bauermeister, Anelize. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Albarracín Orio, Andrea Georgina. Universidad Católica de Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J.; ArgentinaFil: Grundmann, Carlismari O.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Vargas, Fernando. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Koester, Irina. University of California at San Diego; Estados UnidosFil: Gauglitz, Julia M.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Gentry, Emily C.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Hövelmann, Yannick. University of Munster; AlemaniaFil: Kalinina, Svetlana A.. University of Munster; AlemaniaFil: Pendergraft, Matthew A.. University of California at San Diego; Estados UnidosFil: Panitchpakdi, Morgan W.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Tehan, Richard. Oregon State University; Estados UnidosFil: Le Gouellec, Audrey. Universite Grenoble Alpes; Francia. Centre National de la Recherche Scientifique; FranciaFil: Aleti, Gajender. University of California at San Diego; Estados UnidosFil: Mannochio Russo, Helena. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosFil: Arndt, Birgit. University of Munster; AlemaniaFil: Hübner, Florian. University of Munster; AlemaniaFil: Hayen, Heiko. University of Munster; AlemaniaFil: Zhi, Hui. University of California at San Diego; Estados UnidosFil: Raffatellu, Manuela. University of California at San Diego; Estados UnidosFil: Prather, Kimberly A.. University of California at San Diego; Estados UnidosFil: Aluwihare, Lihini I.. University of California at San Diego; Estados UnidosFil: Böcker, Sebastian. Friedrich-Schiller-University, Jena; AlemaniaFil: McPhail, Kerry L.. State University of Oregon; Estados UnidosFil: Humpf, Hans-Ulrich. University of Munster; AlemaniaFil: Karst, Uwe. University of Munster; FranciaFil: Dorrestein, Pieter. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados UnidosNature2020-05-13info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/141373Schmid, Robin; Petras, Daniel; Nothias, Louis Félix; Wang, Mingxun; Aron, Allegra T.; et al.; Ion Identity Molecular Networking in the GNPS Environment; Nature; Nature Communications; -; -; 13-5-2020; 1-201943-0264CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1101/2020.05.11.088948info:eu-repo/semantics/altIdentifier/url/https://www.nature.com/articles/s41467-021-23953-9info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-06-10T10:09:40Zoai:ri.conicet.gov.ar:11336/141373instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982026-06-10 10:09:41.266CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Ion Identity Molecular Networking in the GNPS Environment |
| title |
Ion Identity Molecular Networking in the GNPS Environment |
| spellingShingle |
Ion Identity Molecular Networking in the GNPS Environment Schmid, Robin METABOLOMICS NATURAL PRODUCTS MOLECULAR NETWORKING BIOINFORMATICS |
| title_short |
Ion Identity Molecular Networking in the GNPS Environment |
| title_full |
Ion Identity Molecular Networking in the GNPS Environment |
| title_fullStr |
Ion Identity Molecular Networking in the GNPS Environment |
| title_full_unstemmed |
Ion Identity Molecular Networking in the GNPS Environment |
| title_sort |
Ion Identity Molecular Networking in the GNPS Environment |
| dc.creator.none.fl_str_mv |
Schmid, Robin Petras, Daniel Nothias, Louis Félix Wang, Mingxun Aron, Allegra T. Jagels, Annika Tsugawa, Hiroshi Rainer, Johannes Garcia-Aloy, Mar Dührkop, Kai Korf, Ansgar Pluskal, Tomáš Kameník, Zdeněk Jarmusch, Alan K. Caraballo Rodríguez, Andrés Mauricio Weldon, Kelly Nothias Esposito, Melissa Aksenov, Alexander A. Bauermeister, Anelize Albarracín Orio, Andrea Georgina Grundmann, Carlismari O. Vargas, Fernando Koester, Irina Gauglitz, Julia M. Gentry, Emily C. Hövelmann, Yannick Kalinina, Svetlana A. Pendergraft, Matthew A. Panitchpakdi, Morgan W. Tehan, Richard Le Gouellec, Audrey Aleti, Gajender Mannochio Russo, Helena Arndt, Birgit Hübner, Florian Hayen, Heiko Zhi, Hui Raffatellu, Manuela Prather, Kimberly A. Aluwihare, Lihini I. Böcker, Sebastian McPhail, Kerry L. Humpf, Hans-Ulrich Karst, Uwe Dorrestein, Pieter |
| author |
Schmid, Robin |
| author_facet |
Schmid, Robin Petras, Daniel Nothias, Louis Félix Wang, Mingxun Aron, Allegra T. Jagels, Annika Tsugawa, Hiroshi Rainer, Johannes Garcia-Aloy, Mar Dührkop, Kai Korf, Ansgar Pluskal, Tomáš Kameník, Zdeněk Jarmusch, Alan K. Caraballo Rodríguez, Andrés Mauricio Weldon, Kelly Nothias Esposito, Melissa Aksenov, Alexander A. Bauermeister, Anelize Albarracín Orio, Andrea Georgina Grundmann, Carlismari O. Vargas, Fernando Koester, Irina Gauglitz, Julia M. Gentry, Emily C. Hövelmann, Yannick Kalinina, Svetlana A. Pendergraft, Matthew A. Panitchpakdi, Morgan W. Tehan, Richard Le Gouellec, Audrey Aleti, Gajender Mannochio Russo, Helena Arndt, Birgit Hübner, Florian Hayen, Heiko Zhi, Hui Raffatellu, Manuela Prather, Kimberly A. Aluwihare, Lihini I. Böcker, Sebastian McPhail, Kerry L. Humpf, Hans-Ulrich Karst, Uwe Dorrestein, Pieter |
| author_role |
author |
| author2 |
Petras, Daniel Nothias, Louis Félix Wang, Mingxun Aron, Allegra T. Jagels, Annika Tsugawa, Hiroshi Rainer, Johannes Garcia-Aloy, Mar Dührkop, Kai Korf, Ansgar Pluskal, Tomáš Kameník, Zdeněk Jarmusch, Alan K. Caraballo Rodríguez, Andrés Mauricio Weldon, Kelly Nothias Esposito, Melissa Aksenov, Alexander A. Bauermeister, Anelize Albarracín Orio, Andrea Georgina Grundmann, Carlismari O. Vargas, Fernando Koester, Irina Gauglitz, Julia M. Gentry, Emily C. Hövelmann, Yannick Kalinina, Svetlana A. Pendergraft, Matthew A. Panitchpakdi, Morgan W. Tehan, Richard Le Gouellec, Audrey Aleti, Gajender Mannochio Russo, Helena Arndt, Birgit Hübner, Florian Hayen, Heiko Zhi, Hui Raffatellu, Manuela Prather, Kimberly A. Aluwihare, Lihini I. Böcker, Sebastian McPhail, Kerry L. Humpf, Hans-Ulrich Karst, Uwe Dorrestein, Pieter |
| author2_role |
author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author author |
| dc.subject.none.fl_str_mv |
METABOLOMICS NATURAL PRODUCTS MOLECULAR NETWORKING BIOINFORMATICS |
| topic |
METABOLOMICS NATURAL PRODUCTS MOLECULAR NETWORKING BIOINFORMATICS |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion species of the same molecule, we developed Ion Identity Molecular Networking. These new relationships improve network connectivity, are shown to reveal novel ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral libraries. Fil: Schmid, Robin. University Of Munster; Alemania Fil: Petras, Daniel. University Of California At San Diego. Skaggs School Of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center.; Estados Unidos Fil: Nothias, Louis Félix. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Wang, Mingxun. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Aron, Allegra T.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Jagels, Annika. University of Munster; Alemania Fil: Tsugawa, Hiroshi. RIKEN Center for Sustainable Resource Science; Japón Fil: Rainer, Johannes. University of Lübeck; Italia Fil: Garcia-Aloy, Mar. University of Lübeck; Italia Fil: Dührkop, Kai. Universitat Jena; Alemania Fil: Korf, Ansgar. University of Munster; Alemania Fil: Pluskal, Tomáš. Czech Academy of Sciences; República Checa Fil: Kameník, Zdeněk. Czech Academy of Sciences; República Checa Fil: Jarmusch, Alan K.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Caraballo Rodríguez, Andrés Mauricio. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Weldon, Kelly. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Nothias Esposito, Melissa. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Aksenov, Alexander A.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Bauermeister, Anelize. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Albarracín Orio, Andrea Georgina. Universidad Católica de Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J.; Argentina Fil: Grundmann, Carlismari O.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Vargas, Fernando. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Koester, Irina. University of California at San Diego; Estados Unidos Fil: Gauglitz, Julia M.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Gentry, Emily C.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Hövelmann, Yannick. University of Munster; Alemania Fil: Kalinina, Svetlana A.. University of Munster; Alemania Fil: Pendergraft, Matthew A.. University of California at San Diego; Estados Unidos Fil: Panitchpakdi, Morgan W.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Tehan, Richard. Oregon State University; Estados Unidos Fil: Le Gouellec, Audrey. Universite Grenoble Alpes; Francia. Centre National de la Recherche Scientifique; Francia Fil: Aleti, Gajender. University of California at San Diego; Estados Unidos Fil: Mannochio Russo, Helena. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos Fil: Arndt, Birgit. University of Munster; Alemania Fil: Hübner, Florian. University of Munster; Alemania Fil: Hayen, Heiko. University of Munster; Alemania Fil: Zhi, Hui. University of California at San Diego; Estados Unidos Fil: Raffatellu, Manuela. University of California at San Diego; Estados Unidos Fil: Prather, Kimberly A.. University of California at San Diego; Estados Unidos Fil: Aluwihare, Lihini I.. University of California at San Diego; Estados Unidos Fil: Böcker, Sebastian. Friedrich-Schiller-University, Jena; Alemania Fil: McPhail, Kerry L.. State University of Oregon; Estados Unidos Fil: Humpf, Hans-Ulrich. University of Munster; Alemania Fil: Karst, Uwe. University of Munster; Francia Fil: Dorrestein, Pieter. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos |
| description |
Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion species of the same molecule, we developed Ion Identity Molecular Networking. These new relationships improve network connectivity, are shown to reveal novel ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral libraries. |
| publishDate |
2020 |
| dc.date.none.fl_str_mv |
2020-05-13 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/141373 Schmid, Robin; Petras, Daniel; Nothias, Louis Félix; Wang, Mingxun; Aron, Allegra T.; et al.; Ion Identity Molecular Networking in the GNPS Environment; Nature; Nature Communications; -; -; 13-5-2020; 1-20 1943-0264 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/141373 |
| identifier_str_mv |
Schmid, Robin; Petras, Daniel; Nothias, Louis Félix; Wang, Mingxun; Aron, Allegra T.; et al.; Ion Identity Molecular Networking in the GNPS Environment; Nature; Nature Communications; -; -; 13-5-2020; 1-20 1943-0264 CONICET Digital CONICET |
| dc.language.none.fl_str_mv |
eng |
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eng |
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info:eu-repo/semantics/altIdentifier/doi/10.1101/2020.05.11.088948 info:eu-repo/semantics/altIdentifier/url/https://www.nature.com/articles/s41467-021-23953-9 |
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Nature |
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Nature |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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