| Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
Lennon, S., Chaker, J., Price, E. J., Hollender, J., Huber, C., Schulze, T., … David, A. (2024). Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis. Trends in Analytical Chemistry, 174, 117674 (13 pp.). https://doi.org/10.1016/j.trac.2024.117674 |
| Chemical diversity and antifouling activity of geniculate calcareous algae (Corallinales, Rhodophyta) from Brazil
de S. Oliveira, E. A., de Oliveira, J. A. S., Araújo, P. R., Tâmega, F. T. S., Coutinho, R., & Soares, A. R. (2023). Chemical diversity and antifouling activity of geniculate calcareous algae (Corallinales, Rhodophyta) from Brazil. PeerJ, 11, e15731 (24 pp.). https://doi.org/10.7717/peerj.15731 |
| A modular and expandable ecosystem for metabolomics data annotation in R
Rainer, J., Vicini, A., Salzer, L., Stanstrup, J., Badia, J. M., Neumann, S., … Witting, M. (2022). A modular and expandable ecosystem for metabolomics data annotation in R. Metabolites, 12(2), 173 (13 pp.). https://doi.org/10.3390/metabo12020173 |
| Metabolomic profiling and toxicokinetics modeling to assess the effects of the pharmaceutical diclofenac in the aquatic invertebrate <em>Hyalella azteca</em>
Fu, Q., Scheidegger, A., Laczko, E., & Hollender, J. (2021). Metabolomic profiling and toxicokinetics modeling to assess the effects of the pharmaceutical diclofenac in the aquatic invertebrate Hyalella azteca. Environmental Science and Technology, 55(12), 7920-7929. https://doi.org/10.1021/acs.est.0c07887 |
| Resurrecting the metabolome: rapid evolution magnifies the metabolomic plasticity to predation in a natural <em>Daphnia</em> population
Zhang, C., Jones, M., Govaert, L., Viant, M., De Meester, L., & Stoks, R. (2021). Resurrecting the metabolome: rapid evolution magnifies the metabolomic plasticity to predation in a natural Daphnia population. Molecular Ecology, 30(10), 2285-2297. https://doi.org/10.1111/mec.15886 |
| Ontology-based metabolomics data integration with quality control
Buendia, P., Bradley, R. M., Taylor, T. J., Schymanski, E. L., Patti, G. J., & Kabuka, M. R. (2019). Ontology-based metabolomics data integration with quality control. Bioanalysis, 11(12), 1139-1154. https://doi.org/10.4155/bio-2018-0303 |
| GC–QTOFMS with a low-energy electron ionization source for advancing isotopologue analysis in <sup>13</sup>C-based metabolic flux analysis
Mairinger, T., Sanderson, J., & Hann, S. (2019). GC–QTOFMS with a low-energy electron ionization source for advancing isotopologue analysis in 13C-based metabolic flux analysis. Analytical and Bioanalytical Chemistry, 411(8), 1495-1502. https://doi.org/10.1007/s00216-019-01590-y |
| Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
Ruttkies, C., Schymanski, E. L., Strehmel, N., Hollender, J., Neumann, S., Williams, A. J., & Krauss, M. (2019). Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag. Analytical and Bioanalytical Chemistry, 411(19), 4683-4700. https://doi.org/10.1007/s00216-019-01885-0 |
| The metaRbolomics toolbox in bioconductor and beyond
Stanstrup, J., Broeckling, C., Helmus, R., Hoffmann, N., Mathé, E., Naake, T., … Neumann, S. (2019). The metaRbolomics toolbox in bioconductor and beyond. Metabolites, 9(10), 200 (55 pp.). https://doi.org/10.3390/metabo9100200 |
| Critical assessment of small molecule identification 2016: automated methods
Schymanski, E. L., Ruttkies, C., Krauss, M., Brouard, C., Kind, T., Dührkop, K., … Neumann, S. (2017). Critical assessment of small molecule identification 2016: automated methods. Journal of Cheminformatics, 9, 1-21. https://doi.org/10.1186/s13321-017-0207-1 |
| Multimode gradient high performance liquid chromatography mass spectrometry method applicable to metabolomics and environmental monitoring
Ammann, A. A., & Suter, M. J. F. (2016). Multimode gradient high performance liquid chromatography mass spectrometry method applicable to metabolomics and environmental monitoring. Journal of Chromatography A, 1456, 145-151. https://doi.org/10.1016/j.chroma.2016.06.001 |
| MetFrag relaunched: incorporating strategies beyond <I>in silico</I> fragmentation
Ruttkies, C., Schymanski, E. L., Wolf, S., Hollender, J., & Neumann, S. (2016). MetFrag relaunched: incorporating strategies beyond in silico fragmentation. Journal of Cheminformatics, 8, 3 (16 pp.). https://doi.org/10.1186/s13321-016-0115-9 |
| Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects
Vinaixa, M., Schymanski, E. L., Neumann, S., Navarro, M., Salek, R. M., & Yanes, O. (2016). Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects. Trends in Analytical Chemistry, 78, 23-35. https://doi.org/10.1016/j.trac.2015.09.005 |
| CASMI: and the winner is...
Schymanski, E. L., & Neumann, S. (2013). CASMI: and the winner is. Metabolites, 3(2), 412-439. https://doi.org/10.3390/metabo3020412 |
| The Critical Assessment of Small Molecule Identification (CASMI): challenges and solutions
Schymanski, E. L., & Neumann, S. (2013). The Critical Assessment of Small Molecule Identification (CASMI): challenges and solutions. Metabolites, 3(3), 517-538. https://doi.org/10.3390/metabo3030517 |
