IPB Halle: Leibniz-Institut für Pflanzenbiochemie Deutsch

Lange Nacht, die Wissen schafft

4. Juli 2025 am IPB
IPB-Newsletter | April 2025
Wir verstehen Pflanzen!

Der Film zum Institut
Molekulare Signalverarbeitung

Prof. Dr. Steffen Abel
Wie Pflanzen ihrer Umwelt trotzen.
Natur- und Wirkstoffchemie

Prof. Dr. Ludger Wessjohann
Die Chemie der Natur – Basis für Wirkstoffe zur Gesunderhaltung von Mensch und Pflanze.
Biochemie pflanzlicher Interaktionen

Prof. Dr. Tina Romeis
Wechselwirkungen in, von und mit Pflanzen.
Stoffwechsel- und Zellbiologie

Prof. Dr. Alain Tissier
Sekundär jedoch nicht zweitrangig - Die biologischen Funktionen pflanzlicher Sekundärmetaboliten.
Unabhängige Nachwuchsgruppe

Dr. Mariana Schuster

Aktuelles

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…

Im Rahmen der Wirkstofftage am 9. April 2025 verlieh das Leibniz-Forschungsnetzwerk Wirkstoffe den Preis „Leibniz-Wirkstoff des Jahres“ 2025 an Dr. Ibrahim Morgan, Dr. Robert Rennert, Dr. Tuvshinjargal Budragchaa und Prof.…

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…

zeige öffentliche Seminare
IPB-Seminar
IPB Doctoral Training Course (DoCou)
Probevorlesung
Progress Report MetaCom
Seminare am Campus
Verteidigungen
Andere

Export .ics

Stellenausschreibungen

Laborantin bzw. Technischer Assistent*in (m/w/d) (9/2025)

Datum: 08.04.2025 Referenznummer: 9/2025

Publikationen

Suchfilter

Zeige Ergebnisse 1 bis 4 von 23.

Ergebnisse als:
Druckansicht
Endnote (RIS)
BibTeX
Tabelle: CSV | HTML

Publikation

Martens, M.; Stierum, R.; Schymanski, E. L.; Evelo, C. T.; Aalizadeh, R.; Aladjov, H.; Arturi, K.; Audouze, K.; Babica, P.; Berka, K.; Bessems, J.; Blaha, L.; Bolton, E. E.; Cases, M.; Damalas, D. ?.; Dave, K.; Dilger, M.; Exner, T.; Geerke, D. P.; Grafström, R.; Gray, A.; Hancock, J. M.; Hollert, H.; Jeliazkova, N.; Jennen, D.; Jourdan, F.; Kahlem, P.; Klanova, J.; Kleinjans, J.; Kondić, T.; Kone, B.; Lynch, I.; Maran, U.; Martinez Cuesta, S.; Ménager, H.; Neumann, S.; Nymark, P.; Oberacher, H.; Ramirez, N.; Remy, S.; Rocca-Serra, P.; Salek, R. M.; Sallach, B.; Sansone, S.-A.; Sanz, F.; Sarimveis, H.; Sarntivijai, S.; Schulze, T.; Slobodnik, J.; Spjuth, O.; Tedds, J.; Thomaidis, N.; Weber, R. J.; van Westen, G. J.; Wheelock, C. E.; Williams, A. J.; Witters, H.; Zdrazil, B.; Županič, A.; Willighagen, E. L.; ELIXIR and Toxicology: a community in development F1000Research 10 1129 (2023) DOI: 10.12688/f1000research.74502.2

Publikation

Schymanski, E. L.; Kondić, T.; Neumann, S.; Thiessen, P. A.; Zhang, J.; Bolton, E. E.; Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag J. Cheminform. 13 19 (2021) DOI: 10.1186/s13321-021-00489-0

Compound (or chemical) databases are an invaluable resource for many scientific disciplines. Exposomics researchers need to find and identify relevant chemicals that cover the entirety of potential (chemical and other) exposures over entire lifetimes. This daunting task, with over 100 million chemicals in the largest chemical databases, coupled with broadly acknowledged knowledge gaps in these resources, leaves researchers faced with too much—yet not enough—information at the same time to perform comprehensive exposomics research. Furthermore, the improvements in analytical technologies and computational mass spectrometry workflows coupled with the rapid growth in databases and increasing demand for high throughput “big data” services from the research community present significant challenges for both data hosts and workflow developers. This article explores how to reduce candidate search spaces in non-target small molecule identification workflows, while increasing content usability in the context of environmental and exposomics analyses, so as to profit from the increasing size and information content of large compound databases, while increasing efficiency at the same time. In this article, these methods are explored using PubChem, the NORMAN Network Suspect List Exchange and the in silico fragmentation approach MetFrag. A subset of the PubChem database relevant for exposomics, PubChemLite, is presented as a database resource that can be (and has been) integrated into current workflows for high resolution mass spectrometry. Benchmarking datasets from earlier publications are used to show how experimental knowledge and existing datasets can be used to detect and fill gaps in compound databases to progressively improve large resources such as PubChem, and topic-specific subsets such as PubChemLite. PubChemLite is a living collection, updating as annotation content in PubChem is updated, and exported to allow direct integration into existing workflows such as MetFrag. The source code and files necessary to recreate or adjust this are jointly hosted between the research parties (see data availability statement). This effort shows that enhancing the FAIRness (Findability, Accessibility, Interoperability and Reusability) of open resources can mutually enhance several resources for whole community benefit. The authors explicitly welcome additional community input on ideas for future developments.

Preprints

Wang, M.; Rogers, S.; Bittremieux, W.; Chen, C.; Dorrestein, P. C.; Schymanski, E. L.; Schulze, T.; Neumann, S.; Meier, R.; Interactive MS/MS Visualization with the Metabolomics Spectrum Resolver Web Service bioRxiv (2020) DOI: 10.1101/2020.05.09.086066

Publikation

Ruttkies, C.; Schymanski, E. L.; Strehmel, N.; Hollender, J.; Neumann, S.; Williams, A. J.; Krauss, M.; Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag Anal. Bioanal. Chem. 411 4683-4700 (2019) DOI: 10.1007/s00216-019-01885-0

Liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) is increasingly popular for the non-targeted exploration of complex samples, where tandem mass spectrometry (MS/MS) is used to characterize the structure of unknown compounds. However, mass spectra do not always contain sufficient information to unequivocally identify the correct structure. This study investigated how much additional information can be gained using hydrogen deuterium exchange (HDX) experiments. The exchange of “easily exchangeable” hydrogen atoms (connected to heteroatoms), with predominantly [M+D]+ ions in positive mode and [M-D]− in negative mode was observed. To enable high-throughput processing, new scoring terms were incorporated into the in silico fragmenter MetFrag. These were initially developed on small datasets and then tested on 762 compounds of environmental interest. Pairs of spectra (normal and deuterated) were found for 593 of these substances (506 positive mode, 155 negative mode spectra). The new scoring terms resulted in 29 additional correct identifications (78 vs 49) for positive mode and an increase in top 10 rankings from 80 to 106 in negative mode. Compounds with dual functionality (polar head group, long apolar tail) exhibited dramatic retention time (RT) shifts of up to several minutes, compared with an average 0.04 min RT shift. For a smaller dataset of 80 metabolites, top 10 rankings improved from 13 to 24 (positive mode, 57 spectra) and from 14 to 31 (negative mode, 63 spectra) when including HDX information. The results of standard measurements were confirmed using targets and tentatively identified surfactant species in an environmental sample collected from the river Danube near Novi Sad (Serbia). The changes to MetFrag have been integrated into the command line version available at http://c-ruttkies.github.io/MetFrag and all resulting spectra and compounds are available in online resources and in the Electronic Supplementary Material (ESM).

Mehr erhalten

Lange Nacht, die Wissen schafft

IPB-Newsletter | April 2025

Wir verstehen Pflanzen!

Molekulare Signalverarbeitung

Natur- und Wirkstoffchemie

Biochemie pflanzlicher Interaktionen

Stoffwechsel- und Zellbiologie

Unabhängige Nachwuchsgruppe

Aktuelles

+++ Newsticker Wissenschaft #181 +++ Maschinelles Lernen +++

Preisverleihung zu den Wirkstofftagen: “Leibniz-Wirkstoff des Jahres 2025” geht an IPB-Team für Krebsforschungsprojekt

Pilzsachverständige in Sachsen-Anhalt: Jubiläumsstimmung zur Frühjahrstagung

Stellenausschreibungen

Laborantin bzw. Technischer Assistent*in (m/w/d) (9/2025)

Publikationen

Suchfilter