- by /u/rov3eeHello everyone! I have a few questions about using DDA acquisition mode on a Waters Vion IMS QTOF to perform plant metabolomics. Does anyone here have experience with this instrument? I’m planning to test DDA both with and without ion mobility, but I’d really appreciate insights from people who have run it before. In particular, I’m wondering about: Scan time you typically use Collision energy settings — do you apply a fixed CE regardless of m/z, or do you use a low→high CE ramp? Whether you normally enable ion mobility during DDA or prefer to keep it off Any practical […]
- by /u/Technical_Magician_6Hi. I work with natural product isolation and analysis. I have .d format files and mestrenova. How do I proceed with them for dereplication? submitted by /u/Technical_Magician_6 [link] [comments]
- by /u/Mental_Position4608Hi, im working to bridge the gap between the unknowns of metagenomics and metabolomics. lots of limitations but if anyone has worked on a data repository or knows of one that has information of microbes and their produced list of metabolites/ source of sample for metabolites that would be great. Thanks in advance submitted by /u/Mental_Position4608 [link] [comments]
- by /u/kbeastarHi all, I only have the final LC–MS feature Ă— sample table exported from Bruker (MetaboBASE / HMDB library) — I do not have the raw.d or full chromatograms. After alignment, I found that the same compound name / same formula / same adduct / same MS/MS library can appear at several different RTs. Right now I see three situations: MS/MS confirms it’s the same compound, but RT is far apart e.g. “4-Dodecylbenzenesulfonic acid” matched to the Bruker MetaboBASE library at RT 1.17, 6.52, and 14.37 min. MS/MS confirms it’s the same compound, and RT is extremely close (a few […]
- by /u/mohgerTL/DR: A lightweight Python package for finding molecular formulae given a mass + error window. No databases required – generates all possible elemental compositions. I put this together and I'd like to share it with people who might find it useful. What find-mfs is a simple Python package for finding molecular formulae candidates which fit some given mass (+/- an error window). It uses Böcker & Lipták's algorithm for efficient formula finding, as implemented in SIRIUS. find-mfs also implements other methods for filtering the MF candidate lists: Octet rule Ring/double bond equivalents (RDBE's) Filtering by predicted isotope envelopes Note: This […]
- by /u/J-Will-ThompsonExcited about our new MoveApp and MoveKit CE platform. Additional kits and workflows coming down the pipeline. If you have a workflow you'd like to see incorporated into MoveApp, hit us up at moveanalytical.com submitted by /u/J-Will-Thompson [link] [comments]
- by /u/Specksy2195submitted by /u/Specksy2195 [link] [comments]
- by /u/RajaliRajasubmitted by /u/RajaliRaja [link] [comments]
- by /u/GeronimoJackson-42I’m looking for feedback from metabolomic researchers to improve a biomedical research data portal. I’ve set up a 5-minute test where you can evaluate the quality of a few sets of search results. If you have 5 minutes, your feedback would be super useful to me. Here’s the link if you’d like to participate: https://app.lyssna.com/do/hybewv501lsj/qub2al I really appreciate the help! submitted by /u/GeronimoJackson-42 [link] [comments]
- by /u/MarvinhasbigpawsHi everyone, I've just started using mzmine after the metaboanalyst update caused issues with my data. Whenever I try to process my data though it shows me this: https://preview.redd.it/lyribmdoq9pf1.png?width=366&format=png&auto=webp&s=bc05184c422f6424c6501382dcdd18d49aa0a797 I can't seem to find anything online that shows how to resolve this and I've tried redoing everything, even to the point of restarting the computer. Any advice would be greatly appreciated, thanks submitted by /u/Marvinhasbigpaws [link] [comments]
- by /u/Immediate-Can6361Hey everyone! *I have never posted on reddit but thought this would be helpful for me since I cannot find much online I am using un-targetted metabolomics methods to look at soils and feel like I am getting way too many synthetic compounds in my output even after filtering. Do you have to comb it by hand to figure out which compounds are actual metabolites or is there an easier way? I know synthetics are ubiquitous in our environment these days but it seems like a crazy concentration of them. Maybe there are factors in my sampling that I wasn't […]
- by /u/_Rushdog_1234I’m very new to metabolomics, so please bear with me. I’ve recently received some data from a collaboration with another research group at our university, and I need help understanding the zero-imputation process. Here’s a hypothetical example based on my current situation: The study used an untargeted metabolomics approach via LC-MS. I have both lipid-positive and lipid-negative mode data, and we are interested in identifying differences in lipid levels between two conditions. I also have the m/z and retention time (RT) values for the detected metabolites. However, I don’t have access to the LC-MS instrument or any specialised metabolomics software—just […]
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