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Page 1
MassSpecGym: A benchmark for the discovery and identification of molecules.
Bushuiev R, Bushuiev A, de Jonge NF, Young A, Kretschmer F, Samusevich R, Heirman J, Wang F, Zhang L, Dührkop K, Ludwig M, Haupt NA, Kalia A, Brungs C, Schmid R, Greiner R, Wang B, Wishart DS, Liu LP, Rousu J, Bittremieux W, Rost H, Mak TD, Hassoun S, Huber F, van der Hooft JJJ, Stravs MA, Böcker S, Sivic J, Pluskal T. Bushuiev R, et al. Among authors: brungs c. ArXiv [Preprint]. 2024 Oct 30:arXiv:2410.23326v1. ArXiv. 2024. PMID: 39575121 Free PMC article. Preprint.
Empirically establishing drug exposure records directly from untargeted metabolomics data.
Zhao HN, Kvitne KE, Brungs C, Mohan S, Charron-Lamoureux V, Bittremieux W, Tang R, Schmid R, Lamichhane S, El Abiead Y, Andalibi MS, Mannochio-Russo H, Ambre M, Avalon NE, Bryant M, Caraballo-Rodríguez AM, Maya MC, Chin L, Ellis RJ, Franklin D, Girod S, Gomes PWP, Hansen L, Heaton R, Iudicello JE, Jarmusch AK, Khatib L, Letendre S, Magyari S, McDonald D, Mohanty I, Cumsille A, Moore DJ, Rajkumar P, Ross DH, Sapre H, Shahneh MRZ, Thomas SP, Tribelhorn C, Tubb HM, Walker C, Wang CX, Xing S, Zemlin J, Zuffa S, Wishart DS, Kaddurah-Daouk R, Wang M, Raffatellu M, Zengler K, Pluskal T, Xu L, Knight R, Tsunoda SM, Dorrestein PC. Zhao HN, et al. Among authors: brungs c. bioRxiv [Preprint]. 2024 Oct 26:2024.10.07.617109. doi: 10.1101/2024.10.07.617109. bioRxiv. 2024. PMID: 39416075 Free PMC article. Preprint.
Statistical analysis of feature-based molecular networking results from non-targeted metabolomics data.
Pakkir Shah AK, Walter A, Ottosson F, Russo F, Navarro-Diaz M, Boldt J, Kalinski JJ, Kontou EE, Elofson J, Polyzois A, González-Marín C, Farrell S, Aggerbeck MR, Pruksatrakul T, Chan N, Wang Y, Pöchhacker M, Brungs C, Cámara B, Caraballo-Rodríguez AM, Cumsille A, de Oliveira F, Dührkop K, El Abiead Y, Geibel C, Graves LG, Hansen M, Heuckeroth S, Knoblauch S, Kostenko A, Kuijpers MCM, Mildau K, Papadopoulos Lambidis S, Portal Gomes PW, Schramm T, Steuer-Lodd K, Stincone P, Tayyab S, Vitale GA, Wagner BC, Xing S, Yazzie MT, Zuffa S, de Kruijff M, Beemelmanns C, Link H, Mayer C, van der Hooft JJJ, Damiani T, Pluskal T, Dorrestein P, Stanstrup J, Schmid R, Wang M, Aron A, Ernst M, Petras D. Pakkir Shah AK, et al. Among authors: brungs c. Nat Protoc. 2024 Sep 20. doi: 10.1038/s41596-024-01046-3. Online ahead of print. Nat Protoc. 2024. PMID: 39304763 Review.
Reproducible mass spectrometry data processing and compound annotation in MZmine 3.
Heuckeroth S, Damiani T, Smirnov A, Mokshyna O, Brungs C, Korf A, Smith JD, Stincone P, Dreolin N, Nothias LF, Hyötyläinen T, Orešič M, Karst U, Dorrestein PC, Petras D, Du X, van der Hooft JJJ, Schmid R, Pluskal T. Heuckeroth S, et al. Among authors: brungs c. Nat Protoc. 2024 Sep;19(9):2597-2641. doi: 10.1038/s41596-024-00996-y. Epub 2024 May 20. Nat Protoc. 2024. PMID: 38769143 Review.
Lessons learned in a decade: Medical-toxicological view of tattooing.
Giulbudagian M, Battisini B, Bäumler W, Blass Rico AM, Bocca B, Brungs C, Famele M, Foerster M, Gutsche B, Houben V, Hauri U, Karpienko K, Karst U, Katz LM, Kluger N, Serup J, Schreiver I, Schubert S, van der Bent SAS, Wolf C, Luch A, Laux P. Giulbudagian M, et al. Among authors: brungs c. J Eur Acad Dermatol Venereol. 2024 Oct;38(10):1926-1938. doi: 10.1111/jdv.20072. Epub 2024 May 6. J Eur Acad Dermatol Venereol. 2024. PMID: 38709160 Review.
On-tissue dataset-dependent MALDI-TIMS-MS2 bioimaging.
Heuckeroth S, Behrens A, Wolf C, Fütterer A, Nordhorn ID, Kronenberg K, Brungs C, Korf A, Richter H, Jeibmann A, Karst U, Schmid R. Heuckeroth S, et al. Among authors: brungs c. Nat Commun. 2023 Nov 18;14(1):7495. doi: 10.1038/s41467-023-43298-9. Nat Commun. 2023. PMID: 37980348 Free PMC article.
Integrative analysis of multimodal mass spectrometry data in MZmine 3.
Schmid R, Heuckeroth S, Korf A, Smirnov A, Myers O, Dyrlund TS, Bushuiev R, Murray KJ, Hoffmann N, Lu M, Sarvepalli A, Zhang Z, Fleischauer M, Dührkop K, Wesner M, Hoogstra SJ, Rudt E, Mokshyna O, Brungs C, Ponomarov K, Mutabdžija L, Damiani T, Pudney CJ, Earll M, Helmer PO, Fallon TR, Schulze T, Rivas-Ubach A, Bilbao A, Richter H, Nothias LF, Wang M, Orešič M, Weng JK, Böcker S, Jeibmann A, Hayen H, Karst U, Dorrestein PC, Petras D, Du X, Pluskal T. Schmid R, et al. Among authors: brungs c. Nat Biotechnol. 2023 Apr;41(4):447-449. doi: 10.1038/s41587-023-01690-2. Nat Biotechnol. 2023. PMID: 36859716 Free PMC article. No abstract available.