- I can be an idiot. 🤦♂️When trying to match chemicals by InChiKey across databases, it looks like I should be ignoring the last character, which is used to indicate charge (Neutral, Positive, Minus).Ugh. Well, that should help some of my analyses going forward.#Metabolomics #Bioinformatics
- Job AlertScientist / Postdoc (m/f/d): Preclinical Metabolomics Deadline: 2025-11-17 Location: Germany, Dortmund https://www.academiceurope.com/ads/scientist-postdoc-m-f-d-preclinical-metabolomics/#hiring #ISAS #biology #Metabolomics #Postdoc #CancerResearch #biochemistry #PrecisionMedicine
- Chemical representation standardization needed to generalize metabolic pathway involvement prediction across the Kyoto Encyclopedia of Genes and Genomes, Reactome, and MetaCyc knowledgebaseshttps://www.biorxiv.org/content/10.1101/2025.04.02.646918v1#Metabolomics #Bioinformatics #UsefulMachineLearning
- RE: https://mastodon.social/@rmflight/115380117804495322Related to this, another member of our research group has been working on predicting which pathways a given compound is likely associated with, just based on structure alone, learning from all of the current data available (see next post).Thankfully, I was able to generate mol files for all of my compounds, and they were able to put them through the prediction pipeline! Which should include all the original pathways they are in, as well as actual predictions.#Metabolomics #Bioinformatics
- Some days, I really, really dislike my job.Saliva metabolomics project, with a new core doing the metabolomics that I've never worked with their data.InChiKey seems to be the most reliable thing to work with, given I've gotten all the CheBI InChiKey's generated from their InChi strings (thanks OpenBabel!). And Reactome pathways has a mapping to CheBI, so great!But, but, the InChiKey given from core for Riboflavin, doesn't get me to the Reactome pathway!#Metabolomics #Bioinformatics
- I'm working on a LC-MS #Metabolomics of saliva dataset analysis. I've got a subset of samples where one of the highest metabolites measured is EDTA.Is there any chance using LC-MS that what is noted as EDTA is something else? It makes no sense. The metadata indicates the samples were taken at two different locations, and sample acquisition dates are separated by years for some samples.Edit: all the other samples have 0 or missing for EDTA.
- https://www.europesays.com/2454779/ Best practices and tools in R and Python for statistical processing and visualization of lipidomics and metabolomics data #Data #HumanitiesAndSocialSciences #Lipidomics #Metabolomics #multidisciplinary #science #StatisticalMethods
- https://www.europesays.com/2454779/ Best practices and tools in R and Python for statistical processing and visualization of lipidomics and metabolomics data #Data #HumanitiesAndSocialSciences #Lipidomics #Metabolomics #multidisciplinary #science #StatisticalMethods
- We had a great Flash Talk session at the 5th Virtual #ChemBioTalks. We heard about #metabolomics to understand bone repair (Jingzhi Fan), fluorogenic triazinium probes (Veronika Šlachtová) and masked acylation reagents for #ChemBio (Shubha Pani).
- Very interesting talk by Kelly Chibale at the 5th Virtual @ChemBioTalks. Great insights into the highest priorities for new #malaria drugs:- novel modes-of-action- reduced risk of resistance- multi-stage activityVery interesting insights into the way that they are performing target deconvolution studies including #ChemBio tools, resistant mutant sequencing, #metabolomics, killing kinetics and molecular #docking. https://onlinelibrary.wiley.com/doi/10.1002/anie.202425206
- 🧬🔬 Discover MetaboLights with @denbioffice @sneumann 📅 22.10.2025 | 🕑 14–16 CEST | 🌐 Hybrid: Online & IPB Halle💡 Learn data submission, curation, & re-use for metabolomics research!🔗 Register: https://www.denbi.de/training-courses-2025/1954-training-metabolomics-repository-metabolights#Metabolomics #OpenData #Bioinformatics
- 🚨 job alert: Interested in integrating our R tools into Galaxy?Develop and test the integration of a modular toolbox for metabolomics dataprocessing and user-friendly interactive visualizations into the Galaxyframework.👉 apply if you like:- #rstats (ev ) SW development- contributing to @bioconductor and @galaxyproject – large-scale #metabolomics data analysis- hiking ⛰️📍 Bolzano, 🇮🇹⏲️ 3 year position🔗 info and apply: http://bit.ly/46AMawxCollaboration with @sneumann #TeamMassSpec #metabolomics #MassSpectrometry
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