Geschmack ist vorhersagbar: Mit FlavorMiner. FlavorMiner heißt das Tool, das IPB-Chemiker und Partner aus Kolumbien jüngst entwickelt haben. Das Programm kann, basierend auf maschinellem Lernen (KI), anhand der…
Seit Februar 2021 bietet Wolfgang Brandt, ehemaliger Leiter der Arbeitsgruppe Computerchemie am IPB, sein Citizen Science-Projekt zur Pilzbestimmung an. Dafür hat er in regelmäßigen Abständen öffentliche Vorträge zur Vielfalt…
Results of scientific work in chemistry can usually be obtained in the form of materials and data. A big step towards transparency and reproducibility of the scientific work can be gained if scientists publish their data in research data repositories in a FAIR manner. Nevertheless, in order to make chemistry a sustainable discipline, obtaining FAIR data is insufficient and a comprehensive concept that includes preservation of materials is needed. In order to offer a comprehensive infrastructure to find and access data and materials that were generated in chemistry projects, we combined the infrastructure Chemotion repository with an archive for chemical compounds. Samples play a key role in this concept: we describe how FAIR metadata of a virtual sample representation can be used to refer to a physically available sample in a materials’ archive and to link it with the FAIR research data gained using the said sample. We further describe the measures to make the physically available samples not only FAIR through their metadata but also findable, accessible and reusable.
Publikation
Lam, Y. T. H.; Schmitz, L. M.; Huymann, L.; Dhar, D.; Morgan, I.; Rennert, R.; Davari, M. D.; Peintner, U.; Palfner, G.; Arnold, N.;Cortinarius steglichii: a taxonomical and chemical novelty from ChileMycol. Prog.2355(2024)DOI: 10.1007/s11557-024-01983-z
The new species Cortinarius steglichii is described from Chilean Nothofagus forest based on morphological and microscopical attributes, molecular phylogeny, and chemical analysis of secondary metabolites. C. steglichii is characterized by abundant, long, ramified cystidia on the lamellar edges and stipe apex, further by a deep violet color reaction after treatment with KOH. As responsible secondary metabolite for the cytoplasmatic color reaction of cystidia and some hyphae, the new diterpenoid steglichon (1) could be recognized, showing also remarkable antibacterial and anticancer activity. Phylogenetic analyses (ITS, LSU, RPB1) confirm the close relationship to species of the Cortinarius dulciolens group.
Publikation
Klein, J.; Lam, H.; Mak, T. D.; Bittremieux, W.; Perez-Riverol, Y.; Gabriels, R.; Shofstahl, J.; Hecht, H.; Binz, P.-A.; Kawano, S.; Van Den Bossche, T.; Carver, J.; Neely, B. A.; Mendoza, L.; Suomi, T.; Claeys, T.; Payne, T.; Schulte, D.; Sun, Z.; Hoffmann, N.; Zhu, Y.; Neumann, S.; Jones, A. R.; Bandeira, N.; Vizcaíno, J. A.; Deutsch, E. W.;The Proteomics Standards Initiative Standardized Formats for Spectral Libraries and Fragment Ion Peak Annotations: mzSpecLib and mzPAFAnal. Chem.9618491-18501(2024)DOI: 10.1021/acs.analchem.4c04091
Mass spectral libraries are collections of reference spectra, usually associated with specific analytes from which the spectra were generated, that are used for further downstream analysis of new spectra. There are many different formats used for encoding spectral libraries, but none have undergone a standardization process to ensure broad applicability to many applications. As part of the Human Proteome Organization Proteomics Standards Initiative (PSI), we have developed a standardized format for encoding spectral libraries, called mzSpecLib (https://psidev.info/mzSpecLib). It is primarily a data model that flexibly encodes metadata about the library entries using the extensible PSI-MS controlled vocabulary and can be encoded in and converted between different serialization formats. We have also developed a standardized data model and serialization for fragment ion peak annotations, called mzPAF (https://psidev.info/mzPAF). It is defined as a separate standard, since it may be used for other applications besides spectral libraries. The mzSpecLib and mzPAF standards are compatible with existing PSI standards such as ProForma 2.0 and the Universal Spectrum Identifier. The mzSpecLib and mzPAF standards have been primarily defined for peptides in proteomics applications with basic small molecule support. They could be extended in the future to other fields that need to encode spectral libraries for nonpeptidic analytes.
Publikation
Peters, K.; Blatt-Janmaat, K. L.; Tkach, N.; Dam, N. M.; Neumann, S.;Untargeted metabolomics for integrative taxonomy: Metabolomics, DNA marker-based sequencing, and phenotype bioimagingPlants12881(2023)DOI: 10.3390/plants12040881
Integrative taxonomy is a fundamental part of biodiversity and combines traditional morphology with additional methods such as DNA sequencing or biochemistry. Here, we aim to establish untargeted metabolomics for use in chemotaxonomy. We used three thallose liverwort species Riccia glauca, R. sorocarpa, and R. warnstorfii (order Marchantiales, Ricciaceae) with Lunularia cruciata (order Marchantiales, Lunulariacea) as an outgroup. Liquid chromatography high-resolution mass-spectrometry (UPLC/ESI-QTOF-MS) with data-dependent acquisition (DDA-MS) were integrated with DNA marker-based sequencing of the trnL-trnF region and high-resolution bioimaging. Our untargeted chemotaxonomy methodology enables us to distinguish taxa based on chemophenetic markers at different levels of complexity: (1) molecules, (2) compound classes, (3) compound superclasses, and (4) molecular descriptors. For the investigated Riccia species, we identified 71 chemophenetic markers at the molecular level, a characteristic composition in 21 compound classes, and 21 molecular descriptors largely indicating electron state, presence of chemical motifs, and hydrogen bonds. Our untargeted approach revealed many chemophenetic markers at different complexity levels that can provide more mechanistic insight into phylogenetic delimitation of species within a clade than genetic-based methods coupled with traditional morphology-based information. However, analytical and bioinformatics analysis methods still need to be better integrated to link the chemophenetic information at multiple scales.