microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data

Simone Zuffa; Robin Schmid; Anelize Bauermeister; Paulo Wender Paulo; Andres M. Caraballo-Rodriguez; Yasin El Abiead; Allegra T. Aron; Emily C. Gentry; Jasmine Zemlin; Michael J. Meehan; Nicole E. Avalon; Robert H. Cichewicz; Ekaterina Buzun; Marvic Carrillo Terrazas; Chia Yun Hsu; Renee Oles; Adriana Vasquez Ayala; Jiaqi Zhao; Hiutung Chu; Mirte C.M. Kuijpers; Sara L. Jackrel; Fidele Tugizimana; Lerato Pertunia Nephali; Ian A. Dubery; Ntakadzeni Edwin Madala; Eduarda Antunes Moreira; Leticia Veras Costa-Lotufo; Norberto Peporine Lopes; Paula Rezende-Teixeira; Paula C. Jimenez; Bipin Rimal; Andrew D. Patterson; Matthew F. Traxler; Rita de Cassia Pessotti; Daniel Alvarado-Villalobos; Giselle Tamayo-Castillo; Priscila Chaverri; Efrain Escudero-Leyva; Luis Manuel Quiros-Guerrero; Alexandre Jean Bory; Juliette Joubert; Adriano Rutz; Jean Luc Wolfender; Pierre Marie Allard; Andreas Sichert; Sammy Pontrelli; Benjamin S. Pullman; Nuno Bandeira; William H. Gerwick; Katia Gindro; Josep Massana-Codina; Berenike C. Wagner; Karl Forchhammer; Daniel Petras; Nicole Aiosa; Neha Garg; Manuel Liebeke; Patric Bourceau; Kyo Bin Kang; Henna Gadhavi; Luiz Pedro Sorio de Carvalho; Mariana Silva dos Santos; Alicia Isabel Pérez-Lorente; Carlos Molina-Santiago; Diego Romero; Raimo Franke; Mark Brönstrup; Arturo Vera Ponce de León; Phillip Byron Pope; Sabina Leanti La Rosa; Giorgia La Barbera; Henrik M. Roager; Martin Frederik Laursen; Fabian Hammerle; Bianka Siewert; Ursula Peintner; Cuauhtemoc Licona-Cassani; Lorena Rodriguez-Orduña; Evelyn Rampler; Felina Hildebrand; Gunda Koellensperger; Harald Schoeny; Katharina Hohenwallner; Lisa Panzenboeck; Rachel Gregor; Ellis Charles O’Neill; Eve Tallulah Roxborough; Jane Odoi; Nicole J. Bale; Su Ding; Jaap S. Sinninghe Damsté; Xue Li Guan; Jerry J. Cui; Kou San Ju; Denise Brentan Silva; Fernanda Motta Ribeiro Silva; Gilvan Ferreira da Silva; Hector H.F. Koolen; Carlismari Grundmann; Jason A. Clement; Hosein Mohimani; Kirk Broders; Kerry L. McPhail; Sidnee E. Ober-Singleton; Christopher M. Rath; Daniel McDonald; Rob Knight; Mingxun Wang; Pieter C. Dorrestein

doi:10.1038/s41564-023-01575-9

microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data

Simone Zuffa, Robin Schmid, Anelize Bauermeister, Paulo Wender Paulo, Andres M. Caraballo-Rodriguez, Yasin El Abiead, Allegra T. Aron, Emily C. Gentry, Jasmine Zemlin, Michael J. Meehan, Nicole E. Avalon, Robert H. Cichewicz, Ekaterina Buzun, Marvic Carrillo Terrazas, Chia Yun Hsu, Renee Oles, Adriana Vasquez Ayala, Jiaqi Zhao, Hiutung Chu, Mirte C.M. KuijpersSara L. Jackrel, Fidele Tugizimana, Lerato Pertunia Nephali, Ian A. Dubery, Ntakadzeni Edwin Madala, Eduarda Antunes Moreira, Leticia Veras Costa-Lotufo, Norberto Peporine Lopes, Paula Rezende-Teixeira, Paula C. Jimenez, Bipin Rimal, Andrew D. Patterson, Matthew F. Traxler, Rita de Cassia Pessotti, Daniel Alvarado-Villalobos, Giselle Tamayo-Castillo, Priscila Chaverri, Efrain Escudero-Leyva, Luis Manuel Quiros-Guerrero, Alexandre Jean Bory, Juliette Joubert, Adriano Rutz, Jean Luc Wolfender, Pierre Marie Allard, Andreas Sichert, Sammy Pontrelli, Benjamin S. Pullman, Nuno Bandeira, William H. Gerwick, Katia Gindro, Josep Massana-Codina, Berenike C. Wagner, Karl Forchhammer, Daniel Petras, Nicole Aiosa, Neha Garg, Manuel Liebeke, Patric Bourceau, Kyo Bin Kang, Henna Gadhavi, Luiz Pedro Sorio de Carvalho, Mariana Silva dos Santos, Alicia Isabel Pérez-Lorente, Carlos Molina-Santiago, Diego Romero, Raimo Franke, Mark Brönstrup, Arturo Vera Ponce de León, Phillip Byron Pope, Sabina Leanti La Rosa, Giorgia La Barbera, Henrik M. Roager, Martin Frederik Laursen, Fabian Hammerle, Bianka Siewert, Ursula Peintner, Cuauhtemoc Licona-Cassani, Lorena Rodriguez-Orduña, Evelyn Rampler, Felina Hildebrand, Gunda Koellensperger, Harald Schoeny, Katharina Hohenwallner, Lisa Panzenboeck, Rachel Gregor, Ellis Charles O’Neill, Eve Tallulah Roxborough, Jane Odoi, Nicole J. Bale, Su Ding, Jaap S. Sinninghe Damsté, Xue Li Guan, Jerry J. Cui, Kou San Ju, Denise Brentan Silva, Fernanda Motta Ribeiro Silva, Gilvan Ferreira da Silva, Hector H.F. Koolen, Carlismari Grundmann, Jason A. Clement, Hosein Mohimani, Kirk Broders, Kerry L. McPhail, Sidnee E. Ober-Singleton, Christopher M. Rath, Daniel McDonald, Rob Knight, Mingxun Wang, Pieter C. Dorrestein (Corresponding author)

Department of Analytical Chemistry

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

microbeMASST, a taxonomically informed mass spectrometry (MS) search tool, tackles limited microbial metabolite annotation in untargeted metabolomics experiments. Leveraging a curated database of >60,000 microbial monocultures, users can search known and unknown MS/MS spectra and link them to their respective microbial producers via MS/MS fragmentation patterns. Identification of microbe-derived metabolites and relative producers without a priori knowledge will vastly enhance the understanding of microorganisms’ role in ecology and human health.

Original language	English
Pages (from-to)	336-345
Number of pages	10
Journal	Nature Microbiology
Volume	9
Issue number	2
DOIs	https://doi.org/10.1038/s41564-023-01575-9
Publication status	Published - Feb 2024

Austrian Fields of Science 2012

104002 Analytical chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1038/s41564-023-01575-9Licence: CC BY 4.0

Cite this

Zuffa, S., Schmid, R., Bauermeister, A., Paulo, P. W., Caraballo-Rodriguez, A. M., El Abiead, Y., Aron, A. T., Gentry, E. C., Zemlin, J., Meehan, M. J., Avalon, N. E., Cichewicz, R. H., Buzun, E., Terrazas, M. C., Hsu, C. Y., Oles, R., Ayala, A. V., Zhao, J., Chu, H., ... Dorrestein, P. C. (2024). microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data. Nature Microbiology, 9(2), 336-345. https://doi.org/10.1038/s41564-023-01575-9

@article{2c2c46dc8d534874a534700621de166f,

title = "microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data",

abstract = "microbeMASST, a taxonomically informed mass spectrometry (MS) search tool, tackles limited microbial metabolite annotation in untargeted metabolomics experiments. Leveraging a curated database of >60,000 microbial monocultures, users can search known and unknown MS/MS spectra and link them to their respective microbial producers via MS/MS fragmentation patterns. Identification of microbe-derived metabolites and relative producers without a priori knowledge will vastly enhance the understanding of microorganisms{\textquoteright} role in ecology and human health.",

author = "Simone Zuffa and Robin Schmid and Anelize Bauermeister and Paulo, {Paulo Wender} and Caraballo-Rodriguez, {Andres M.} and {El Abiead}, Yasin and Aron, {Allegra T.} and Gentry, {Emily C.} and Jasmine Zemlin and Meehan, {Michael J.} and Avalon, {Nicole E.} and Cichewicz, {Robert H.} and Ekaterina Buzun and Terrazas, {Marvic Carrillo} and Hsu, {Chia Yun} and Renee Oles and Ayala, {Adriana Vasquez} and Jiaqi Zhao and Hiutung Chu and Kuijpers, {Mirte C.M.} and Jackrel, {Sara L.} and Fidele Tugizimana and Nephali, {Lerato Pertunia} and Dubery, {Ian A.} and Madala, {Ntakadzeni Edwin} and Moreira, {Eduarda Antunes} and Costa-Lotufo, {Leticia Veras} and Lopes, {Norberto Peporine} and Paula Rezende-Teixeira and Jimenez, {Paula C.} and Bipin Rimal and Patterson, {Andrew D.} and Traxler, {Matthew F.} and Pessotti, {Rita de Cassia} and Daniel Alvarado-Villalobos and Giselle Tamayo-Castillo and Priscila Chaverri and Efrain Escudero-Leyva and Quiros-Guerrero, {Luis Manuel} and Bory, {Alexandre Jean} and Juliette Joubert and Adriano Rutz and Wolfender, {Jean Luc} and Allard, {Pierre Marie} and Andreas Sichert and Sammy Pontrelli and Pullman, {Benjamin S.} and Nuno Bandeira and Gerwick, {William H.} and Katia Gindro and Josep Massana-Codina and Wagner, {Berenike C.} and Karl Forchhammer and Daniel Petras and Nicole Aiosa and Neha Garg and Manuel Liebeke and Patric Bourceau and Kang, {Kyo Bin} and Henna Gadhavi and {de Carvalho}, {Luiz Pedro Sorio} and {Silva dos Santos}, Mariana and P{\'e}rez-Lorente, {Alicia Isabel} and Carlos Molina-Santiago and Diego Romero and Raimo Franke and Mark Br{\"o}nstrup and {Vera Ponce de Le{\'o}n}, Arturo and Pope, {Phillip Byron} and {La Rosa}, {Sabina Leanti} and {La Barbera}, Giorgia and Roager, {Henrik M.} and Laursen, {Martin Frederik} and Fabian Hammerle and Bianka Siewert and Ursula Peintner and Cuauhtemoc Licona-Cassani and Lorena Rodriguez-Ordu{\~n}a and Evelyn Rampler and Felina Hildebrand and Gunda Koellensperger and Harald Schoeny and Katharina Hohenwallner and Lisa Panzenboeck and Rachel Gregor and O{\textquoteright}Neill, {Ellis Charles} and Roxborough, {Eve Tallulah} and Jane Odoi and Bale, {Nicole J.} and Su Ding and {Sinninghe Damst{\'e}}, {Jaap S.} and Guan, {Xue Li} and Cui, {Jerry J.} and Ju, {Kou San} and Silva, {Denise Brentan} and Silva, {Fernanda Motta Ribeiro} and {da Silva}, {Gilvan Ferreira} and Koolen, {Hector H.F.} and Carlismari Grundmann and Clement, {Jason A.} and Hosein Mohimani and Kirk Broders and McPhail, {Kerry L.} and Ober-Singleton, {Sidnee E.} and Rath, {Christopher M.} and Daniel McDonald and Rob Knight and Mingxun Wang and Dorrestein, {Pieter C.}",

note = "Accession Number WOS:001188252300001 PubMed ID 38316926",

year = "2024",

month = feb,

doi = "10.1038/s41564-023-01575-9",

language = "English",

volume = "9",

pages = "336--345",

journal = "Nature Microbiology",

issn = "2058-5276",

publisher = "NATURE PUBLISHING GROUP",

number = "2",

}

Zuffa, S, Schmid, R, Bauermeister, A, Paulo, PW, Caraballo-Rodriguez, AM, El Abiead, Y, Aron, AT, Gentry, EC, Zemlin, J, Meehan, MJ, Avalon, NE, Cichewicz, RH, Buzun, E, Terrazas, MC, Hsu, CY, Oles, R, Ayala, AV, Zhao, J, Chu, H, Kuijpers, MCM, Jackrel, SL, Tugizimana, F, Nephali, LP, Dubery, IA, Madala, NE, Moreira, EA, Costa-Lotufo, LV, Lopes, NP, Rezende-Teixeira, P, Jimenez, PC, Rimal, B, Patterson, AD, Traxler, MF, Pessotti, RDC, Alvarado-Villalobos, D, Tamayo-Castillo, G, Chaverri, P, Escudero-Leyva, E, Quiros-Guerrero, LM, Bory, AJ, Joubert, J, Rutz, A, Wolfender, JL, Allard, PM, Sichert, A, Pontrelli, S, Pullman, BS, Bandeira, N, Gerwick, WH, Gindro, K, Massana-Codina, J, Wagner, BC, Forchhammer, K, Petras, D, Aiosa, N, Garg, N, Liebeke, M, Bourceau, P, Kang, KB, Gadhavi, H, de Carvalho, LPS, Silva dos Santos, M, Pérez-Lorente, AI, Molina-Santiago, C, Romero, D, Franke, R, Brönstrup, M, Vera Ponce de León, A, Pope, PB, La Rosa, SL, La Barbera, G, Roager, HM, Laursen, MF, Hammerle, F, Siewert, B, Peintner, U, Licona-Cassani, C, Rodriguez-Orduña, L, Rampler, E, Hildebrand, F, Koellensperger, G , Schoeny, H, Hohenwallner, K, Panzenboeck, L, Gregor, R, O’Neill, EC, Roxborough, ET, Odoi, J, Bale, NJ, Ding, S, Sinninghe Damsté, JS, Guan, XL, Cui, JJ, Ju, KS, Silva, DB, Silva, FMR, da Silva, GF, Koolen, HHF, Grundmann, C, Clement, JA, Mohimani, H, Broders, K, McPhail, KL, Ober-Singleton, SE, Rath, CM, McDonald, D, Knight, R, Wang, M & Dorrestein, PC 2024, 'microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data', Nature Microbiology, vol. 9, no. 2, pp. 336-345. https://doi.org/10.1038/s41564-023-01575-9

TY - JOUR

T1 - microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data

AU - Zuffa, Simone

AU - Schmid, Robin

AU - Bauermeister, Anelize

AU - Paulo, Paulo Wender

AU - Caraballo-Rodriguez, Andres M.

AU - El Abiead, Yasin

AU - Aron, Allegra T.

AU - Gentry, Emily C.

AU - Zemlin, Jasmine

AU - Meehan, Michael J.

AU - Avalon, Nicole E.

AU - Cichewicz, Robert H.

AU - Buzun, Ekaterina

AU - Terrazas, Marvic Carrillo

AU - Hsu, Chia Yun

AU - Oles, Renee

AU - Ayala, Adriana Vasquez

AU - Zhao, Jiaqi

AU - Chu, Hiutung

AU - Kuijpers, Mirte C.M.

AU - Jackrel, Sara L.

AU - Tugizimana, Fidele

AU - Nephali, Lerato Pertunia

AU - Dubery, Ian A.

AU - Madala, Ntakadzeni Edwin

AU - Moreira, Eduarda Antunes

AU - Costa-Lotufo, Leticia Veras

AU - Lopes, Norberto Peporine

AU - Rezende-Teixeira, Paula

AU - Jimenez, Paula C.

AU - Rimal, Bipin

AU - Patterson, Andrew D.

AU - Traxler, Matthew F.

AU - Pessotti, Rita de Cassia

AU - Alvarado-Villalobos, Daniel

AU - Tamayo-Castillo, Giselle

AU - Chaverri, Priscila

AU - Escudero-Leyva, Efrain

AU - Quiros-Guerrero, Luis Manuel

AU - Bory, Alexandre Jean

AU - Joubert, Juliette

AU - Rutz, Adriano

AU - Wolfender, Jean Luc

AU - Allard, Pierre Marie

AU - Sichert, Andreas

AU - Pontrelli, Sammy

AU - Pullman, Benjamin S.

AU - Bandeira, Nuno

AU - Gerwick, William H.

AU - Gindro, Katia

AU - Massana-Codina, Josep

AU - Wagner, Berenike C.

AU - Forchhammer, Karl

AU - Petras, Daniel

AU - Aiosa, Nicole

AU - Garg, Neha

AU - Liebeke, Manuel

AU - Bourceau, Patric

AU - Kang, Kyo Bin

AU - Gadhavi, Henna

AU - de Carvalho, Luiz Pedro Sorio

AU - Silva dos Santos, Mariana

AU - Pérez-Lorente, Alicia Isabel

AU - Molina-Santiago, Carlos

AU - Romero, Diego

AU - Franke, Raimo

AU - Brönstrup, Mark

AU - Vera Ponce de León, Arturo

AU - Pope, Phillip Byron

AU - La Rosa, Sabina Leanti

AU - La Barbera, Giorgia

AU - Roager, Henrik M.

AU - Laursen, Martin Frederik

AU - Hammerle, Fabian

AU - Siewert, Bianka

AU - Peintner, Ursula

AU - Licona-Cassani, Cuauhtemoc

AU - Rodriguez-Orduña, Lorena

AU - Rampler, Evelyn

AU - Hildebrand, Felina

AU - Koellensperger, Gunda

AU - Schoeny, Harald

AU - Hohenwallner, Katharina

AU - Panzenboeck, Lisa

AU - Gregor, Rachel

AU - O’Neill, Ellis Charles

AU - Roxborough, Eve Tallulah

AU - Odoi, Jane

AU - Bale, Nicole J.

AU - Ding, Su

AU - Sinninghe Damsté, Jaap S.

AU - Guan, Xue Li

AU - Cui, Jerry J.

AU - Ju, Kou San

AU - Silva, Denise Brentan

AU - Silva, Fernanda Motta Ribeiro

AU - da Silva, Gilvan Ferreira

AU - Koolen, Hector H.F.

AU - Grundmann, Carlismari

AU - Clement, Jason A.

AU - Mohimani, Hosein

AU - Broders, Kirk

AU - McPhail, Kerry L.

AU - Ober-Singleton, Sidnee E.

AU - Rath, Christopher M.

AU - McDonald, Daniel

AU - Knight, Rob

AU - Wang, Mingxun

AU - Dorrestein, Pieter C.

N1 - Accession Number WOS:001188252300001 PubMed ID 38316926

PY - 2024/2

Y1 - 2024/2

N2 - microbeMASST, a taxonomically informed mass spectrometry (MS) search tool, tackles limited microbial metabolite annotation in untargeted metabolomics experiments. Leveraging a curated database of >60,000 microbial monocultures, users can search known and unknown MS/MS spectra and link them to their respective microbial producers via MS/MS fragmentation patterns. Identification of microbe-derived metabolites and relative producers without a priori knowledge will vastly enhance the understanding of microorganisms’ role in ecology and human health.

AB - microbeMASST, a taxonomically informed mass spectrometry (MS) search tool, tackles limited microbial metabolite annotation in untargeted metabolomics experiments. Leveraging a curated database of >60,000 microbial monocultures, users can search known and unknown MS/MS spectra and link them to their respective microbial producers via MS/MS fragmentation patterns. Identification of microbe-derived metabolites and relative producers without a priori knowledge will vastly enhance the understanding of microorganisms’ role in ecology and human health.

UR - http://www.scopus.com/inward/record.url?scp=85184262772&partnerID=8YFLogxK

U2 - 10.1038/s41564-023-01575-9

DO - 10.1038/s41564-023-01575-9

M3 - Article

C2 - 38316926

AN - SCOPUS:85184262772

SN - 2058-5276

VL - 9

SP - 336

EP - 345

JO - Nature Microbiology

JF - Nature Microbiology

IS - 2

ER -

microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data

Abstract

Austrian Fields of Science 2012

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this