Stochastic dynamics mass spectrometric determination of ferrocenes

Stochastic dynamics mass spectrometric determination of ferrocenes | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Stochastic dynamics mass spectrometric determination of ferrocenes Bojidarka Ivanova This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4417902/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The paper treats stochastic dynamics mass spectrometric formulas of exact data-processing of measurands; thus, answering a question: How can be inferred reliably analyte identification and annotation from mass spectrometric measurands when omics-methods produce comparable performances among structurally similar analytes? Omics-methods are treated in context of instrumental measurements and data-processing. Exact quantitative and multi-dimensional structural mass spectrometric-based methods for metabolomics contributes crucially to understand biochemical mechanisms, because of metabolites are downstream biochemical products in living systems. Reliable metabolomics provides in-depth knowledge of response within biological fluids and tissues depending on internal and external agents, which is crucial for real time monitoring of human diseases. The study deals with structural analysis of ferroquine and its metabolites in human hepatic models utilizing ultra-high accuracy mass spectrometry, static and molecular dynamics quantum chemical approaches, and chemometrics. It provides excellent-to-exact performances in examining standard organometallics ferrocene and [Fe II (L)(CO) 2 (CH 3 CN)] (L = 2-(5-oxo-4,6- bis -trimethylsilanyl-3,5-dihydro-1H-cyclopenta[c]pyrrol-2-yl)-ethanesulfonic acid) (|r|=0.9999 2 .) The analysis of ferroquine and its metabolites show |r|=0.9981 5 –0.9081 4 . Mass spectrometric stochastic dynamics ferrocene ferroquine metabolites quantum chemistry 3D structural analysis Full Text Additional Declarations No competing interests reported. Supplementary Files FerrocenesBIvanovaSI.doc Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4417902","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":304826463,"identity":"ff7ab857-e689-40da-9539-0fbe50e49c5b","order_by":0,"name":"Bojidarka Ivanova","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABEElEQVRIiWNgGAWjYBACAwaGhAM8YJqxASLE3sDATKIWngMEtQAVQWkIkEjAr8WcveHhgTc194z5G5jbJH7usEnsn/nG8HNBhQ0Df3t3AjYtlj0HEg7OOVZsJnGAsU2y90xa4ozbOcbSM86kMUicObsBq8NuJCQc5mFLsGE4wNhswNt22Jjhdo6BNJDBYCCRi0fLvwQbeaAWw79ALfI3zxj/JqiFty3BzOAAY+NjoEo5gxs8ZnhtAftlbl+CseFhoBbZtjQ5wzNpZdY8Z9J4cPnFnL0n+cObbwmG8463Pzj4ts2GR+744c23eSps5Pjbe7FqAUZKAoRGxAUHLLJwAfYDGCIPcKseBaNgFIyCkQgAV4hm/WoSkKcAAAAASUVORK5CYII=","orcid":"","institution":"INFU TU Dortmund","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Bojidarka","middleName":"","lastName":"Ivanova","suffix":""}],"badges":[],"createdAt":"2024-05-14 09:02:19","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4417902/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4417902/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":62619394,"identity":"8ae0e99f-8bac-4746-8881-6ecd0e860a4d","added_by":"auto","created_at":"2024-08-16 13:55:48","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1276104,"visible":true,"origin":"","legend":"","description":"","filename":"FerrocenesBIvanovarev1.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4417902/v1_covered_fd3241af-be2c-4be5-998a-f33f90c15c30.pdf"},{"id":57104224,"identity":"42760302-73eb-472a-8ff5-95cae21936a2","added_by":"auto","created_at":"2024-05-24 16:43:36","extension":"doc","order_by":2,"title":"","display":"","copyAsset":false,"role":"supplement","size":3021312,"visible":true,"origin":"","legend":"","description":"","filename":"FerrocenesBIvanovaSI.doc","url":"https://assets-eu.researchsquare.com/files/rs-4417902/v1/fe42686862def66eb29551b0.doc"}],"financialInterests":"No competing interests reported.","formattedTitle":"Stochastic dynamics mass spectrometric determination of ferrocenes","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Mass spectrometric stochastic dynamics, ferrocene, ferroquine metabolites, quantum chemistry, 3D structural analysis","lastPublishedDoi":"10.21203/rs.3.rs-4417902/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4417902/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe paper treats stochastic dynamics mass spectrometric formulas of exact data-processing of measurands; thus, answering a question: How can be inferred reliably analyte identification and annotation from mass spectrometric measurands when omics-methods produce comparable performances among structurally similar analytes? Omics-methods are treated in context of instrumental measurements and data-processing. Exact quantitative and multi-dimensional structural mass spectrometric-based methods for metabolomics contributes crucially to understand biochemical mechanisms, because of metabolites are downstream biochemical products in living systems. Reliable metabolomics provides in-depth knowledge of response within biological fluids and tissues depending on internal and external agents, which is crucial for real time monitoring of human diseases. The study deals with structural analysis of ferroquine and its metabolites in human hepatic models utilizing ultra-high accuracy mass spectrometry, static and molecular dynamics quantum chemical approaches, and chemometrics. It provides excellent-to-exact performances in examining standard organometallics ferrocene and [Fe\u003csup\u003eII\u003c/sup\u003e(L)(CO)\u003csub\u003e2\u003c/sub\u003e(CH\u003csub\u003e3\u003c/sub\u003eCN)] (L\u0026thinsp;=\u0026thinsp;2-(5-oxo-4,6-\u003cem\u003ebis\u003c/em\u003e-trimethylsilanyl-3,5-dihydro-1H-cyclopenta[c]pyrrol-2-yl)-ethanesulfonic acid) (|r|=0.9999\u003csub\u003e2\u003c/sub\u003e.) 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