Matches in SemOpenAlex for { <https://semopenalex.org/work/W4220745640> ?p ?o ?g. }
- W4220745640 endingPage "9719" @default.
- W4220745640 startingPage "9710" @default.
- W4220745640 abstract "Dissociation induced by the accumulation of internal energy via collisions of ions with neutral molecules is one of the most important fragmentation techniques in mass spectrometry (MS), and the identification of small singly charged molecules is based mainly on the consideration of the fragmentation spectrum. Many research studies have been dedicated to the creation of databases of experimentally measured tandem mass spectrometry (MS/MS) spectra (such as MzCloud, Metlin, etc.) and developing software for predicting MS/MS fragments in silico from the molecular structure (such as MetFrag, CFM-ID, CSI:FingerID, etc.). However, the fragmentation mechanisms and pathways are still not fully understood. One of the limiting obstacles is that protomers (positive ions protonated at different sites) produce different fragmentation spectra, and these spectra overlap in the case of the presence of different protomers. Here, we are proposing to use a combination of two powerful approaches: computing fragmentation trees that carry information of all consecutive fragmentations and consideration of the MS/MS data of isotopically labeled compounds. We have created PyFragMS-a web tool consisting of a database of annotated MS/MS spectra of isotopically labeled molecules (after H/D and/or 16O/18O exchange) and a collection of instruments for computing fragmentation trees for an arbitrary molecule. Using PyFragMS, we investigated how the site of protonation influences the fragmentation pathway for small molecules. Also, PyFragMS offers capabilities for performing database search when MS/MS data of the isotopically labeled compounds are taken into account." @default.
- W4220745640 created "2022-04-03" @default.
- W4220745640 creator A5014755535 @default.
- W4220745640 creator A5029133281 @default.
- W4220745640 creator A5044557797 @default.
- W4220745640 creator A5050501283 @default.
- W4220745640 creator A5057153676 @default.
- W4220745640 creator A5060726469 @default.
- W4220745640 creator A5070076249 @default.
- W4220745640 creator A5088722216 @default.
- W4220745640 creator A5090592286 @default.
- W4220745640 date "2022-03-08" @default.
- W4220745640 modified "2023-10-14" @default.
- W4220745640 title "PyFragMS─A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways" @default.
- W4220745640 cites W1488520384 @default.
- W4220745640 cites W1543068333 @default.
- W4220745640 cites W1928624780 @default.
- W4220745640 cites W1969727638 @default.
- W4220745640 cites W1971606140 @default.
- W4220745640 cites W1984523587 @default.
- W4220745640 cites W2000094848 @default.
- W4220745640 cites W2008277785 @default.
- W4220745640 cites W2010761488 @default.
- W4220745640 cites W2013178512 @default.
- W4220745640 cites W2016572177 @default.
- W4220745640 cites W2023096047 @default.
- W4220745640 cites W2023688490 @default.
- W4220745640 cites W2026834364 @default.
- W4220745640 cites W2026872331 @default.
- W4220745640 cites W2027452646 @default.
- W4220745640 cites W2028421938 @default.
- W4220745640 cites W2033179740 @default.
- W4220745640 cites W2042261881 @default.
- W4220745640 cites W2044666865 @default.
- W4220745640 cites W2048446589 @default.
- W4220745640 cites W2048967144 @default.
- W4220745640 cites W2073401456 @default.
- W4220745640 cites W2079923635 @default.
- W4220745640 cites W2084375915 @default.
- W4220745640 cites W2094286265 @default.
- W4220745640 cites W2096525541 @default.
- W4220745640 cites W2114704115 @default.
- W4220745640 cites W2118642670 @default.
- W4220745640 cites W2146020529 @default.
- W4220745640 cites W2156106153 @default.
- W4220745640 cites W2158052539 @default.
- W4220745640 cites W2162539049 @default.
- W4220745640 cites W2170505216 @default.
- W4220745640 cites W2179948434 @default.
- W4220745640 cites W2285468881 @default.
- W4220745640 cites W2327595930 @default.
- W4220745640 cites W2329785657 @default.
- W4220745640 cites W2330717730 @default.
- W4220745640 cites W2333394028 @default.
- W4220745640 cites W2344454748 @default.
- W4220745640 cites W2346123800 @default.
- W4220745640 cites W2473139211 @default.
- W4220745640 cites W2611593721 @default.
- W4220745640 cites W2626897852 @default.
- W4220745640 cites W2791867547 @default.
- W4220745640 cites W2794176334 @default.
- W4220745640 cites W2794818265 @default.
- W4220745640 cites W2802909948 @default.
- W4220745640 cites W2886679599 @default.
- W4220745640 cites W2904016132 @default.
- W4220745640 cites W2911591993 @default.
- W4220745640 cites W2922522932 @default.
- W4220745640 cites W2924756238 @default.
- W4220745640 cites W2937662637 @default.
- W4220745640 cites W2949614695 @default.
- W4220745640 cites W2950557897 @default.
- W4220745640 cites W2971380693 @default.
- W4220745640 cites W2996714860 @default.
- W4220745640 cites W3011126917 @default.
- W4220745640 cites W3105963012 @default.
- W4220745640 cites W3108604517 @default.
- W4220745640 cites W3140107797 @default.
- W4220745640 cites W3164251820 @default.
- W4220745640 cites W4206899409 @default.
- W4220745640 cites W4210585011 @default.
- W4220745640 cites W812256446 @default.
- W4220745640 cites W3029955057 @default.
- W4220745640 doi "https://doi.org/10.1021/acsomega.1c07272" @default.
- W4220745640 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35350354" @default.
- W4220745640 hasPublicationYear "2022" @default.
- W4220745640 type Work @default.
- W4220745640 citedByCount "5" @default.
- W4220745640 countsByYear W42207456402022 @default.
- W4220745640 countsByYear W42207456402023 @default.
- W4220745640 crossrefType "journal-article" @default.
- W4220745640 hasAuthorship W4220745640A5014755535 @default.
- W4220745640 hasAuthorship W4220745640A5029133281 @default.
- W4220745640 hasAuthorship W4220745640A5044557797 @default.
- W4220745640 hasAuthorship W4220745640A5050501283 @default.
- W4220745640 hasAuthorship W4220745640A5057153676 @default.
- W4220745640 hasAuthorship W4220745640A5060726469 @default.
- W4220745640 hasAuthorship W4220745640A5070076249 @default.
- W4220745640 hasAuthorship W4220745640A5088722216 @default.