Feature-based molecular networking in the GNPS analysis environment

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

doi:10.1038/s41592-020-0933-6

Feature-based molecular networking in the GNPS analysis environment

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^*

^*Corresponding author for this work

Bioinformatics (BIF)

Research output: Contribution to journal › Article › Academic › peer-review

1195 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	905-908
Number of pages	4
Journal	Nature Methods
Volume	17
Issue number	9
DOIs	https://doi.org/10.1038/s41592-020-0933-6
Publication status	Published - 24 Aug 2020

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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., ... Dorrestein, P. C. (2020). Feature-based molecular networking in the GNPS analysis environment. Nature Methods, 17(9), 905-908. https://doi.org/10.1038/s41592-020-0933-6

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title = "Feature-based molecular networking in the GNPS analysis environment",

abstract = "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.",

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.\} and Fernando Vargas and Weldon, \{Kelly C.\} and Michael Witting and Heejung Yang and Zheng Zhang and Florian Zubeil and Oliver Kohlbacher and Sebastian B{\"o}cker and Theodore Alexandrov and Nuno Bandeira and Mingxun Wang and Dorrestein, \{Pieter C.\}",

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doi = "10.1038/s41592-020-0933-6",

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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, Vargas, F, Weldon, KC, Witting, M, Yang, H, Zhang, Z, Zubeil, F, Kohlbacher, O, Böcker, S, Alexandrov, T, Bandeira, N, Wang, M & Dorrestein, PC 2020, 'Feature-based molecular networking in the GNPS analysis environment', Nature Methods, vol. 17, no. 9, pp. 905-908. https://doi.org/10.1038/s41592-020-0933-6

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AU - Petras, Daniel

AU - Schmid, Robin

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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

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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.

AU - Vargas, Fernando

AU - Weldon, Kelly C.

AU - Witting, Michael

AU - Yang, Heejung

AU - Zhang, Zheng

AU - Zubeil, Florian

AU - Kohlbacher, Oliver

AU - Böcker, Sebastian

AU - Alexandrov, Theodore

AU - Bandeira, Nuno

AU - Wang, Mingxun

AU - Dorrestein, Pieter C.

PY - 2020/8/24

Y1 - 2020/8/24

N2 - 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 - 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.

U2 - 10.1038/s41592-020-0933-6

DO - 10.1038/s41592-020-0933-6

M3 - Article

C2 - 32839597

AN - SCOPUS:85089747963

SN - 1548-7091

VL - 17

SP - 905

EP - 908

JO - Nature Methods

JF - Nature Methods

IS - 9

ER -

Feature-based molecular networking in the GNPS analysis environment

Abstract

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