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Feature-based molecular networking in the GNPS analysis environment. / Nothias, Louis Félix; Petras, Daniel; Schmid, Robin; Dührkop, Kai; Rainer, Johannes; Sarvepalli, Abinesh; Protsyuk, Ivan; Ernst, Madeleine; Tsugawa, Hiroshi; Fleischauer, Markus; Aicheler, Fabian; Aksenov, Alexander A.; Alka, Oliver; Allard, Pierre Marie; Barsch, Aiko; Cachet, Xavier; Caraballo-Rodriguez, Andres Mauricio; Da Silva, Ricardo R.; Dang, Tam; Garg, Neha; Gauglitz, Julia M.; Gurevich, Alexey; Isaac, Giorgis; Jarmusch, Alan K.; Kameník, Zdeněk; Kang, Kyo Bin; Kessler, Nikolas; Koester, Irina; Korf, Ansgar; Le Gouellec, Audrey; Ludwig, Marcus; Martin H, Christian; McCall, Laura Isobel; McSayles, Jonathan; Meyer, Sven W.; Mohimani, Hosein; Morsy, Mustafa; Moyne, Oriane; Neumann, Steffen; Neuweger, Heiko; Nguyen, Ngoc Hung; Nothias-Esposito, Melissa; Paolini, Julien; Phelan, Vanessa V.; Pluskal, Tomáš; Quinn, Robert A.; Rogers, Simon; Shrestha, Bindesh; Tripathi, Anupriya; van der Hooft, Justin J.J.
In:
Nature Methods, Vol. 17, No. 9, 09.2020, p. 905-908.
Research output: Contribution to journal › Article › peer-review
Harvard
Nothias, LF, Petras, D, Schmid, R, Dührkop, K, Rainer, J, Sarvepalli, A, Protsyuk, I, Ernst, M, Tsugawa, H, Fleischauer, M, Aicheler, F, Aksenov, AA, Alka, O, Allard, PM, Barsch, A, Cachet, X, Caraballo-Rodriguez, AM, Da Silva, RR, Dang, T, Garg, N, Gauglitz, JM
, Gurevich, A, Isaac, G, Jarmusch, AK, Kameník, Z, Kang, KB, Kessler, N, Koester, I, Korf, A, Le Gouellec, A, Ludwig, M, Martin H, C, McCall, LI, McSayles, J, Meyer, SW, Mohimani, H, Morsy, M, Moyne, O, Neumann, S, Neuweger, H, Nguyen, NH, Nothias-Esposito, M, Paolini, J, Phelan, VV, Pluskal, T, Quinn, RA, Rogers, S, Shrestha, B, Tripathi, A & van der Hooft, JJJ 2020, '
Feature-based molecular networking in the GNPS analysis environment',
Nature Methods, vol. 17, no. 9, pp. 905-908.
https://doi.org/10.1038/s41592-020-0933-6APA
Nothias, L. F., Petras, D., Schmid, R., Dührkop, K., Rainer, J., Sarvepalli, A., Protsyuk, I., Ernst, M., Tsugawa, H., Fleischauer, M., Aicheler, F., Aksenov, A. A., Alka, O., Allard, P. M., Barsch, A., Cachet, X., Caraballo-Rodriguez, A. M., Da Silva, R. R., Dang, T., ... van der Hooft, J. J. J. (2020).
Feature-based molecular networking in the GNPS analysis environment.
Nature Methods,
17(9), 905-908.
https://doi.org/10.1038/s41592-020-0933-6Vancouver
Author
Nothias, Louis Félix ; Petras, Daniel ; Schmid, Robin ; Dührkop, Kai ; Rainer, Johannes ; Sarvepalli, Abinesh ; Protsyuk, Ivan ; Ernst, Madeleine ; Tsugawa, Hiroshi ; Fleischauer, Markus ; Aicheler, Fabian ; Aksenov, Alexander A. ; Alka, Oliver ; Allard, Pierre Marie ; Barsch, Aiko ; Cachet, Xavier ; Caraballo-Rodriguez, Andres Mauricio ; Da Silva, Ricardo R. ; Dang, Tam ; Garg, Neha ; Gauglitz, Julia M.
; Gurevich, Alexey ; Isaac, Giorgis ; Jarmusch, Alan K. ; Kameník, Zdeněk ; Kang, Kyo Bin ; Kessler, Nikolas ; Koester, Irina ; Korf, Ansgar ; Le Gouellec, Audrey ; Ludwig, Marcus ; Martin H, Christian ; McCall, Laura Isobel ; McSayles, Jonathan ; Meyer, Sven W. ; Mohimani, Hosein ; Morsy, Mustafa ; Moyne, Oriane ; Neumann, Steffen ; Neuweger, Heiko ; Nguyen, Ngoc Hung ; Nothias-Esposito, Melissa ; Paolini, Julien ; Phelan, Vanessa V. ; Pluskal, Tomáš ; Quinn, Robert A. ; Rogers, Simon ; Shrestha, Bindesh ; Tripathi, Anupriya ; van der Hooft, Justin J.J. /
Feature-based molecular networking in the GNPS analysis environment. In:
Nature Methods. 2020 ; Vol. 17, No. 9. pp. 905-908.
BibTeX
@article{dfd42c38695648cc978af881ba95c911,
title = "Feature-based molecular networking in the GNPS analysis environment",
abstract = "Feature-based molecular networking allows the generation of molecular networks for mass spectrometry data that can recognize isomers, incorporate relative quantification and integrate ion mobility data.Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.",
keywords = "Biological Products/chemistry, Computational Biology/methods, Databases, Factual, Mass Spectrometry, Metabolomics/methods, Software, PLATFORM, LC-MS, MASS-SPECTROMETRY DATA, PEPTIDIC NATURAL-PRODUCTS, DATABASE SEARCH, DISCOVERY",
author = "Nothias, {Louis F{\'e}lix} and Daniel Petras and Robin Schmid and Kai D{\"u}hrkop and Johannes Rainer and Abinesh Sarvepalli and Ivan Protsyuk and Madeleine Ernst and Hiroshi Tsugawa and Markus Fleischauer and Fabian Aicheler and Aksenov, {Alexander A.} and Oliver Alka and Allard, {Pierre Marie} and Aiko Barsch and Xavier Cachet and Caraballo-Rodriguez, {Andres Mauricio} and {Da Silva}, {Ricardo R.} and Tam Dang and Neha Garg and Gauglitz, {Julia M.} and Alexey Gurevich and Giorgis Isaac and Jarmusch, {Alan K.} and Zden{\v e}k Kamen{\'i}k and Kang, {Kyo Bin} and Nikolas Kessler and Irina Koester and Ansgar Korf and {Le Gouellec}, Audrey and Marcus Ludwig and {Martin H}, Christian and McCall, {Laura Isobel} and Jonathan McSayles and Meyer, {Sven W.} and Hosein Mohimani and Mustafa Morsy and Oriane Moyne and Steffen Neumann and Heiko Neuweger and Nguyen, {Ngoc Hung} and Melissa Nothias-Esposito and Julien Paolini and Phelan, {Vanessa V.} and Tom{\'a}{\v s} Pluskal and Quinn, {Robert A.} and Simon Rogers and Bindesh Shrestha and Anupriya Tripathi and {van der Hooft}, {Justin J.J.}",
year = "2020",
month = sep,
doi = "10.1038/s41592-020-0933-6",
language = "English",
volume = "17",
pages = "905--908",
journal = "Nature Methods",
issn = "1548-7091",
publisher = "Nature Publishing Group",
number = "9",
}
RIS
TY - JOUR
T1 - Feature-based molecular networking in the GNPS analysis environment
AU - Nothias, Louis Félix
AU - Petras, Daniel
AU - Schmid, Robin
AU - Dührkop, Kai
AU - Rainer, Johannes
AU - Sarvepalli, Abinesh
AU - Protsyuk, Ivan
AU - Ernst, Madeleine
AU - Tsugawa, Hiroshi
AU - Fleischauer, Markus
AU - Aicheler, Fabian
AU - Aksenov, Alexander A.
AU - Alka, Oliver
AU - Allard, Pierre Marie
AU - Barsch, Aiko
AU - Cachet, Xavier
AU - Caraballo-Rodriguez, Andres Mauricio
AU - Da Silva, Ricardo R.
AU - Dang, Tam
AU - Garg, Neha
AU - Gauglitz, Julia M.
AU - Gurevich, Alexey
AU - Isaac, Giorgis
AU - Jarmusch, Alan K.
AU - Kameník, Zdeněk
AU - Kang, Kyo Bin
AU - Kessler, Nikolas
AU - Koester, Irina
AU - Korf, Ansgar
AU - Le Gouellec, Audrey
AU - Ludwig, Marcus
AU - Martin H, Christian
AU - McCall, Laura Isobel
AU - McSayles, Jonathan
AU - Meyer, Sven W.
AU - Mohimani, Hosein
AU - Morsy, Mustafa
AU - Moyne, Oriane
AU - Neumann, Steffen
AU - Neuweger, Heiko
AU - Nguyen, Ngoc Hung
AU - Nothias-Esposito, Melissa
AU - Paolini, Julien
AU - Phelan, Vanessa V.
AU - Pluskal, Tomáš
AU - Quinn, Robert A.
AU - Rogers, Simon
AU - Shrestha, Bindesh
AU - Tripathi, Anupriya
AU - van der Hooft, Justin J.J.
PY - 2020/9
Y1 - 2020/9
N2 - Feature-based molecular networking allows the generation of molecular networks for mass spectrometry data that can recognize isomers, incorporate relative quantification and integrate ion mobility data.Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.
AB - Feature-based molecular networking allows the generation of molecular networks for mass spectrometry data that can recognize isomers, incorporate relative quantification and integrate ion mobility data.Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.
KW - Biological Products/chemistry
KW - Computational Biology/methods
KW - Databases, Factual
KW - Mass Spectrometry
KW - Metabolomics/methods
KW - Software
KW - PLATFORM
KW - LC-MS
KW - MASS-SPECTROMETRY DATA
KW - PEPTIDIC NATURAL-PRODUCTS
KW - DATABASE SEARCH
KW - DISCOVERY
UR - http://www.scopus.com/inward/record.url?scp=85089747963&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/58bc40ab-d037-3344-ae05-0513b8dbdeb7/
U2 - 10.1038/s41592-020-0933-6
DO - 10.1038/s41592-020-0933-6
M3 - Article
C2 - 32839597
AN - SCOPUS:85089747963
VL - 17
SP - 905
EP - 908
JO - Nature Methods
JF - Nature Methods
SN - 1548-7091
IS - 9
ER -
