Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data
We engineered a machine learning approach, MSHub, to enable auto-deconvolution of gas chromatography–mass spectrometry (GC–MS) data. We then designed workflows to enable the community to store, process, share, annotate, compare and perform molecular networking of GC–MS data within the Global Natural...
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| Autores principales: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
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| Formato: | Artículo |
| Lenguaje: | Español |
| Publicado: |
Nature Research
2021
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| Materias: | |
| Acceso en línea: | http://pa.bibdigital.ucc.edu.ar/3478/1/A_Aksenov_Laponogov_Zhang.pdf |
| Aporte de: |
| id |
I38-R144-3478 |
|---|---|
| record_format |
dspace |
| institution |
Universidad Católica de Córdoba |
| institution_str |
I-38 |
| repository_str |
R-144 |
| collection |
Producción Académica Universidad Católica de Córdoba (UCCor) |
| language |
Español |
| orig_language_str_mv |
spa |
| topic |
Q Ciencia (General) S Agricultura (General) |
| spellingShingle |
Q Ciencia (General) S Agricultura (General) Aksenov, Alexander A. Laponogov, Ivan Zhang, Zheng Doran, Sophie L. F. Belluomo, Ilaria Veselkov, Dennis Bittremieux, Wout Nothias, Louis Felix Nothias-Esposito, Mélissa Maloney, Katherine N. Misra, Biswapriya B. Melnik, Alexey V. Smirnov, Aleksandr Du, Xiuxia Jones, Kenneth L. Dorrestein, Kathleen Panitchpakdi, Morgan Ernst, Madeleine van der Hooft, Justin J. J. Gonzalez, Mabel Carazzone, Chiara Amézquita, Adolfo Callewaert, Chris Morton, James T. Quinn, Robert A. Bouslimani, Amina Orio, Andrea Albarracín Petras, Daniel Smania, Andrea M. Couvillion, Sneha P. Burnet, Meagan C. Nicora, Carrie D. Zink, Erika Metz, Thomas O. Artaev, Viatcheslav Humston-Fulmer, Elizabeth Gregor, Rachel Meijler, Michael M. Mizrahi, Itzhak Eyal, Stav Anderson, Brooke Dutton, Rachel Lugan, Raphaël Boulch, Pauline Le Guitton, Yann Prevost, Stephanie Poirier, Audrey Dervilly, Gaud Le Bizec, Bruno Fait, Aaron Persi, Noga Sikron Song, Chao Gashu, Kelem Coras, Roxana Guma, Monica Manasson, Julia Scher, Jose U. Barupal, Dinesh Kumar Alseekh, Saleh Fernie, Alisdair R. Mirnezami, Reza Vasiliou, Vasilis Schmid, Robin Borisov, Roman S. Kulikova, Larisa N. Knight, Rob Wang, Mingxun Hanna, George B. Dorrestein, Pieter C. Veselkov, Kirill Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| topic_facet |
Q Ciencia (General) S Agricultura (General) |
| description |
We engineered a machine learning approach, MSHub, to enable auto-deconvolution of gas chromatography–mass spectrometry (GC–MS) data. We then designed workflows to enable the community to store, process, share, annotate, compare and perform molecular networking of GC–MS data within the Global Natural Product Social (GNPS) Molecular Networking analysis platform. MSHub/GNPS performs auto-deconvolution of compound fragmentation patterns via unsupervised non-negative matrix factorization and quantifies the reproducibility of fragmentation patterns across samples. |
| format |
Artículo Artículo |
| author |
Aksenov, Alexander A. Laponogov, Ivan Zhang, Zheng Doran, Sophie L. F. Belluomo, Ilaria Veselkov, Dennis Bittremieux, Wout Nothias, Louis Felix Nothias-Esposito, Mélissa Maloney, Katherine N. Misra, Biswapriya B. Melnik, Alexey V. Smirnov, Aleksandr Du, Xiuxia Jones, Kenneth L. Dorrestein, Kathleen Panitchpakdi, Morgan Ernst, Madeleine van der Hooft, Justin J. J. Gonzalez, Mabel Carazzone, Chiara Amézquita, Adolfo Callewaert, Chris Morton, James T. Quinn, Robert A. Bouslimani, Amina Orio, Andrea Albarracín Petras, Daniel Smania, Andrea M. Couvillion, Sneha P. Burnet, Meagan C. Nicora, Carrie D. Zink, Erika Metz, Thomas O. Artaev, Viatcheslav Humston-Fulmer, Elizabeth Gregor, Rachel Meijler, Michael M. Mizrahi, Itzhak Eyal, Stav Anderson, Brooke Dutton, Rachel Lugan, Raphaël Boulch, Pauline Le Guitton, Yann Prevost, Stephanie Poirier, Audrey Dervilly, Gaud Le Bizec, Bruno Fait, Aaron Persi, Noga Sikron Song, Chao Gashu, Kelem Coras, Roxana Guma, Monica Manasson, Julia Scher, Jose U. Barupal, Dinesh Kumar Alseekh, Saleh Fernie, Alisdair R. Mirnezami, Reza Vasiliou, Vasilis Schmid, Robin Borisov, Roman S. Kulikova, Larisa N. Knight, Rob Wang, Mingxun Hanna, George B. Dorrestein, Pieter C. Veselkov, Kirill |
| author_facet |
Aksenov, Alexander A. Laponogov, Ivan Zhang, Zheng Doran, Sophie L. F. Belluomo, Ilaria Veselkov, Dennis Bittremieux, Wout Nothias, Louis Felix Nothias-Esposito, Mélissa Maloney, Katherine N. Misra, Biswapriya B. Melnik, Alexey V. Smirnov, Aleksandr Du, Xiuxia Jones, Kenneth L. Dorrestein, Kathleen Panitchpakdi, Morgan Ernst, Madeleine van der Hooft, Justin J. J. Gonzalez, Mabel Carazzone, Chiara Amézquita, Adolfo Callewaert, Chris Morton, James T. Quinn, Robert A. Bouslimani, Amina Orio, Andrea Albarracín Petras, Daniel Smania, Andrea M. Couvillion, Sneha P. Burnet, Meagan C. Nicora, Carrie D. Zink, Erika Metz, Thomas O. Artaev, Viatcheslav Humston-Fulmer, Elizabeth Gregor, Rachel Meijler, Michael M. Mizrahi, Itzhak Eyal, Stav Anderson, Brooke Dutton, Rachel Lugan, Raphaël Boulch, Pauline Le Guitton, Yann Prevost, Stephanie Poirier, Audrey Dervilly, Gaud Le Bizec, Bruno Fait, Aaron Persi, Noga Sikron Song, Chao Gashu, Kelem Coras, Roxana Guma, Monica Manasson, Julia Scher, Jose U. Barupal, Dinesh Kumar Alseekh, Saleh Fernie, Alisdair R. Mirnezami, Reza Vasiliou, Vasilis Schmid, Robin Borisov, Roman S. Kulikova, Larisa N. Knight, Rob Wang, Mingxun Hanna, George B. Dorrestein, Pieter C. Veselkov, Kirill |
| author_sort |
Aksenov, Alexander A. |
| title |
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| title_short |
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| title_full |
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| title_fullStr |
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| title_full_unstemmed |
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| title_sort |
auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data |
| publisher |
Nature Research |
| publishDate |
2021 |
| url |
http://pa.bibdigital.ucc.edu.ar/3478/1/A_Aksenov_Laponogov_Zhang.pdf |
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