Unsere Software SIRIUS ist eines der Anwendungsbeispiele Künstlicher Intelligenz im Labor, die auf der Analytica 2024 in der SPECTARIS Studie über die aktuellen Entwicklungen, Potenziale und Ausblicke von KI im Labor vorgestellt wurden.
SIRIUS ist eine Softwarelösung zur automatischen Strukturaufklärung unbekannter Moleküle und leistet einen wertvollen Beitrag zur Entdeckung neuer Wirkstoffe und zur Identifizierung von Schadstoffen und Verunreinigungen.
Microalgae, such as Spirulina, are promising sources of sustainable nutrition with rich nutrient profiles. Ensuring consistent quality of microalgae as dietary supplements requires a quality control method reporting about their chemical composition. Mass spectrometry-based metabolomics coupled with SIRIUS helps identifying primary and secondary metabolites with potential health benefits, including free fatty acids, polar lipids, and pigments.
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N. Hegazi et al. Sci. Rep. (2024) doi: 10.1038/s41598-024-53219-5
Microbial decomposers break down human remains, recycling nutrients and influencing ecosystem dynamics. Is there a universal microbial decomposer network that assembles in response to mammalian remains? How does the network and the cadaver-derived nutrient pool change during the decomposition process and can this microbial community change be used for predicting time since death for forensic purposes?
Z. M. Burcham et al. Nat. Microbiol. (2024) doi: 10.1038/s41564-023-01580-y
Antibiotics are crucial for fighting bacterial infections, but the rise of antibiotic resistance poses a serious threat to public health. Beyond healthcare, the presence of antibiotic residues in wastewater exacerbates the problem. Conventional treatment methods often fall short in adequately removing these compounds, perpetuating resistance. Biological processes, such as biotransformation by fungi, have emerged as promising alternatives. Researchers investigated the potential of fungi to transform antibiotics, using SIRIUS and CSI:FingerID to identify degradation products.
A. Ben Ayed et al. Ecotoxicol. Environ. Saf. (2024) doi: 10.1016/j.ecoenv.2023.115808
Despite being one of Earth’s most abundant polymeric organic compounds, lignin is often considered a lower-value byproduct in industrial processes. Converting lignin into valuable chemicals or biomaterials requires a thorough structural characterisation of depolymerised products. This non-targeted analysis method involving 2D liquid chromatography and high-resolution tandem mass spectrometry uses SIRIUS in versatile ways to unravel the complex structures of depolymerized lignin.
E. Tammekivi et al. Anal. Chim. Acta (2024) doi: 10.1016/j.aca.2023.342157
Examining seawater presents an enduring challenge due to the complexity of molecules present in trace amounts and their dynamic nature. The lowest ecological region of the sea is inhabited by holobionts, such as sponges, which significantly shape the marine chemical landscape through the release of diverse exometabolites. In addressing the need to capture these molecules immediately after release, a novel underwater device was developed, allowing in situ collection and enrichment without harming organisms. To test the device, researchers investigated exometabolites of sponges in the Mediterranean sea using untargeted mass spectrometry and SIRIUS to understand the chemical class distribution. This approach holds promise for studying endangered species in marine protected areas, assessing seasonal variations in exometabolite production, and monitoring toxins or human impacts in the marine environment.
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M. Mauduit et al. ACS Cent. Sci. (2023) doi: 10.1021/acscentsci.3c00661