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#SIRIUSDiscoveries
Boosting Crop Resilience: Sustainable farming methods can naturally protect crops from pests while boosting yields. Push-pull technology is a powerful technique that uses plants to create a natural pest defense around maize fields.
Researchers have done a large-scale field study in three African countries to identify metabolites in push-pull maize that enhance its natural defense against pests. Using SIRIUS, they identified two benzoxazinoid glycosides that suggest that push-pull technology could bolster maize’s natural defenses through biochemical pathways enhanced by intercropping.
#SIRIUSDIscoveries
With the growing complexity of production processes and widespread use of synthetic polymers, plastic-related contamination in food and drinks is becoming a critical concern. A non-targeted approach to analysis is essential for uncovering both known and unknown contaminants in our drinks.
Researchers at McGill University, Canada, developed a non-targeted approach for investigating suspected and unanticipated chemicals in a variety of 37 liquor samples. By analysing fragmentation patterns, SIRIUS predicts chemical structures of unknowns to identify unexpected contaminants and ensure safety of our food.
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#SIRIUSDiscoveries
Black apples result from late-stage microbial decomposition, mainly by Monilinia fructigena and Penicillium expansum, after falling to the ground. These fungi produce various secondary metabolites, some with antifungal properties, affecting interactions and control of other microbes. However, fungal secondary metabolites in apples are not well understood.
A research team identified 3,319 unique chemical features in black apples, with only 6.4% being known compounds. They used SIRIUS and ZODIAC to predict molecular formulae, CSI:FingerID to annotate structures, and CANOPUS to predict compound classes.
#SIRIUSDiscoveries
Defense syndromes are combinations of chemical and physical traits plants develop to protect against herbivores, working better together than alone, with high trait variability among species enhancing defenses by reducing shared herbivores. Willows, with their diverse chemical defenses and specialized herbivore interactions, are ideal for studying these syndromes. Researchers analyzed several lowland willow species using advanced chemical profiling techniques together with CSI:FingerID and CANOPUS and found that trait syndromes result from complex selection pressures, trade-offs, and herbivory, leading to chemical differentiation and niche segregation.
#SIRIUSDiscoveries
Gut microbiota's lipids play a key role in health, affecting immune responses and gut inflammation, with diverse structures and functions. Targeted and non-targeted lipidomics, combined with LC-MS, are effective for lipid analysis. Researchers tested five different reversed-phase LC columns and eight different mobile phase conditions to improve coverage of intestinal lipids, using CANOPUS and CSI:FingerID for lipid classification and the prediction of known and unknown features. They found that hybrid surface technology improves chromatographic parameters for lipid analysis, and ammonium acetate in ESI(−) or ammonium formate in ESI(+) increase lipid detection.
#SIRIUSDiscoveries
Studying how bacteria adjust their lipid composition under different environmental and nutrient stresses is crucial for understanding their survival and can inform the design of synthetic membranes for applications like filtration and drug development.
In a study of Desulfatibacillum alkenivorans, researchers found that temperature changes and phosphorus deficiency influenced lipid diversity. Advanced analytical methods identified nearly 400 different lipids, revealing how these factors affected lipid composition. MS2 data analysis using Feature-Based Molecular Networking and SIRIUS showed that phosphorus limitation led to the creation of new lipids, such as glucuronosyl glycerols and butyramide cysteine glycerols, indicating a new bacterial survival strategy.
#SIRIUSFacts
Ambient ionization is a form of ionization in which ions are formed in an ion source outside the mass spectrometer without sample preparation or chromatographic separation. Chain Electrospray Ionization is a method developed to ionize tiny amounts of samples that uses a primary ion source to trigger a secondary electrospray ionization with very low sample consumption (in picoliters per minute). Missing chromatographic separationleads to a higher presence of co-eluting components and more intricate peaks in MS2. Consequently, comparing experimental MS2 spectra with standard spectra in the database becomes more challenging due to increased interferences. Sirius exlcudes spurious peak interference when calculating fragmentation tree information, making it suitable for deciphering the more complex MS2 spectra produced by ambient mass spectrometry.
#SIRIUSDiscoveries
Fusarium graminearum, a fungal plant pathogen, affects cereal crops leading to significant economic losses due to reduced yields and contamination of grains with harmful mycotoxins. Synthetic fungicides can harm non-target organisms and promote fungal resistance. Natural products like plant extracts have shown antimicrobial properties against mycotoxin production.
This study explores natural alternatives to chemical fungicides, focusing on grapevine byproducts rich in phenolic compounds, especially stilbenes. Using UHPLC–HRMS/MS analysis and metabolomics, they identified potent antifungal compounds, including several oligomeric stilbenes. Despite challenges in annotating stilbenes due to limited standards and databases, tools like CSI:FingerID and CANOPUS facilitated the dereplication process. Four significant oligomeric stilbenes were identified: cyphostemmin B, isohopeaphenol, another stilbene tetramer, and a trimer putatively annotated as vaticanol G.
#SIRIUS Discoveries
Cyanobacteria are found worldwide living in various environments like freshwater, land, and sea. Cyanobacterial blooms in freshwater sources harm water quality by reducing oxygen levels and releasing harmful toxins. These toxins, known as cyano-metabolites, can enter water treatment plants if not treated properly, potentially contaminating drinking water.
Researchers at Eawag developed a method for efficient high-throughput screening of how different cyano-metabolites interact with ozone during water treatment. Since no spectral libraries exist for most cyano-metabolites, they used SIRIUS and MetFrag for compound annotation. Studying the fate of 31 cyano-metabolites, they found that some may be effectively removed by ozonation, while others may require hydroxyl radicals for degradation.
Experience SIRIUS in use
Several presenters at Metabolomics 2024 used SIRIUS in their work. Don't miss out on getting first-hand experience reports.
Meet us at Metabolomics 2024
We will present SIRIUS 6 in a workshop and a keynote talk at the 20th Annual International Conference of the Metabolomics Society in Osaka, Japan.
Make sure to get in touch to learn more about SIRIUS 6.
#SIRIUSDiscoveries
Phorbol esters are toxic compounds found in physic nut seeds. Their biosynthetic pathway remains unknown. A research team from Brasil used and untargeted metabolomics approach to analyze physic nut leaf and root organic extracts, combining LC-HRMS analysis with in silico identification using CSI:FingerID and chemical class prediction using CANOPUS. Their findings help expand the understanding of phorbol esters biosynthesis and can aid in developing methods to reduce phorbol ester levels, enhancing the potential use of physic nut seedcake for food.
#SIRIUSFacts
With advances in mass spectrometry and the exposome framework, it is possible to study the role of hundreds to thousands of chemical exposures in neurodegenerative diseases. In this context, HRMS-based methods enable exposome-wide association studies to examine environmental chemical factors associated with neurodegenerative diseases and new computational strategies are emerging to help with the structural elucidation of unknown structures. Structural elucidation with SIRIUS provides a combined and coherent assessment of molecular structures from tandem mass spectrometry data.
#SIRIUSDiscoveries
Cholesterol is essential for animals, forming cell membranes and acting as a precursor for steroid hormones, bile acid, and vitamin D. However, high blood cholesterol can cause atherosclerosis, increasing the risk of heart attack, stroke, and peripheral artery disease.
Recent studies link cardiovascular disease to an altered gut microbiome. To explore this, researchers from several US universities used stool metagenomics and metabolomics, annotated with CSI:FingerID. They discovered that Oscillibacter species in the gut may help lower cholesterol levels, benefiting heart health, through processes like glycosylation and dehydrogenation.
#SIRIUSDiscoveries
Thawing permafrost, caused by climate change, releases stored carbon into the atmosphere, accelerating global warming. The enzyme latch hypothesis suggests that low-oxygen conditions in wetlands slow down enzymatic polyphenol degradation and carbon release. But are oxygen-dependent phenol oxidases really the only enzymes that microbial communities have in their arsenal? A closer look at the microbially catalysed carbon cycle, using SIRIUS, CSI:FingerID and CANOPUS for metabolite annotation.
SIRIUS 6 out now!
We are thrilled to announce the release of SIRIUS 6 introducing new features to enhance your mass spectrometry analysis of small molecules: seamless integration of spectral library search, MSNovelist, redefined COSMIC confidence score, dark mode, new API with pre-built toolkits, faster molecular formula identification, and new molecular fingerprint.
Experience the cutting-edge advancements of SIRIUS 6 and take your MS analysis of small molecules to the next (untargeted) level!
Join us at ASMS 2024!
Take the opportunity to engage with our team during the poster session on Monday (Poster MP 419), the "Informatics: Metabolomics and Lipidomics" session on Tuesday morning or the workshop "Spectral Libraries for the Masses" on Tuesdayn afternoon.
And don't miss to visit our Bright Giant booth 353 to experience live demos of SIRIUS and consult with our expert team.
#SIRIUSDiscoveries
Ketamine, known as both an anesthetic and an emerging antidepressant, has unclear metabolic pathways and pharmacokinetics. Its anesthetic and analgesic effects are mainly due to NMDA receptor antagonism, while different mechanisms are proposed for its antidepressant effects.
A research team at Uppsala University and Lund University studied ketamine metabolism and metabolite distribution in the pig brain using SIRIUS. They identified numerous phase I and II metabolites, including five newly described in vivo. Two brain regions showed distinct metabolite distributions, linked to metabolite clearance. Understanding ketamine's passage through the blood-brain barrier may improve treatment strategies and patient outcomes.
Künstliche Intelligenz im Labor
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.
