Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime
We present the multi-particle simulation program suite Computational Ion Trap Analyzer (CITA) designed to calculate the ion trajectories within a Paul quadrupole ion trap developed by the Jet Propulsion Laboratory (JPL). CITA uses an analytical expression of the electrodynamic field, employing up to...
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| Veröffentlicht in: | Journal of the American Society for Mass Spectrometry 2015-12, Vol.26 (12), p.2115-2124 |
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| creator | Nikolić, Dragan Madzunkov, Stojan M. Darrach, Murray R. |
| description | We present the multi-particle simulation program suite Computational Ion Trap Analyzer (CITA) designed to calculate the ion trajectories within a Paul quadrupole ion trap developed by the Jet Propulsion Laboratory (JPL). CITA uses an analytical expression of the electrodynamic field, employing up to six terms in multipole expansion and a modified velocity-Verlet method to numerically calculate ion trajectories. The computer code is multithreaded and designed to run on shared-memory architectures. CITA yields near real-time simulations with full propagation of 26 particles per second per core. As a consequence, a realistic numbers of trapped ions (100+ million) can be used and their trajectories modeled, yielding a representative prediction of mass spectrometer analysis of trace gas species. When the model is compared with experimental results conducted at low pressures using the conventional quadrupole and dipole excitation modes, there is an excellent agreement with the observed peak shapes. Owing to the program’s efficiency, CITA has been used to explore regions of trapping stability that are of interest to experimental research. These results are expected to facilitate a fast and reliable modeling of ion dynamics in miniature quadrupole ion trap and improve the interpretation of observed mass spectra.
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| doi_str_mv | 10.1007/s13361-015-1236-5 |
| format | Article |
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Graphical Abstract
ᅟ</description><identifier>ISSN: 1044-0305</identifier><identifier>EISSN: 1879-1123</identifier><identifier>DOI: 10.1007/s13361-015-1236-5</identifier><identifier>PMID: 26286456</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Analytical Chemistry ; Bioinformatics ; Biotechnology ; Chemistry ; Chemistry and Materials Science ; Computer memory ; Computer simulation ; Ion dynamics ; Ion trajectories ; Ions ; Low pressure ; Mass spectra ; Mass spectrometry ; Mathematical models ; Organic Chemistry ; Proteomics ; Quadrupoles ; Research Article ; Software ; Trajectories ; Trajectory analysis</subject><ispartof>Journal of the American Society for Mass Spectrometry, 2015-12, Vol.26 (12), p.2115-2124</ispartof><rights>American Society for Mass Spectrometry 2015</rights><rights>Journal of The American Society for Mass Spectrometry is a copyright of Springer, (2015). All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-859a7774285f11253c2b4ebdce0ad3142ee05174a247632ec5bfc98a15d1e4523</citedby><cites>FETCH-LOGICAL-c372t-859a7774285f11253c2b4ebdce0ad3142ee05174a247632ec5bfc98a15d1e4523</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s13361-015-1236-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s13361-015-1236-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26286456$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Nikolić, Dragan</creatorcontrib><creatorcontrib>Madzunkov, Stojan M.</creatorcontrib><creatorcontrib>Darrach, Murray R.</creatorcontrib><title>Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime</title><title>Journal of the American Society for Mass Spectrometry</title><addtitle>J. Am. Soc. Mass Spectrom</addtitle><addtitle>J Am Soc Mass Spectrom</addtitle><description>We present the multi-particle simulation program suite Computational Ion Trap Analyzer (CITA) designed to calculate the ion trajectories within a Paul quadrupole ion trap developed by the Jet Propulsion Laboratory (JPL). CITA uses an analytical expression of the electrodynamic field, employing up to six terms in multipole expansion and a modified velocity-Verlet method to numerically calculate ion trajectories. The computer code is multithreaded and designed to run on shared-memory architectures. CITA yields near real-time simulations with full propagation of 26 particles per second per core. As a consequence, a realistic numbers of trapped ions (100+ million) can be used and their trajectories modeled, yielding a representative prediction of mass spectrometer analysis of trace gas species. When the model is compared with experimental results conducted at low pressures using the conventional quadrupole and dipole excitation modes, there is an excellent agreement with the observed peak shapes. Owing to the program’s efficiency, CITA has been used to explore regions of trapping stability that are of interest to experimental research. These results are expected to facilitate a fast and reliable modeling of ion dynamics in miniature quadrupole ion trap and improve the interpretation of observed mass spectra.
Graphical Abstract
ᅟ</description><subject>Analytical Chemistry</subject><subject>Bioinformatics</subject><subject>Biotechnology</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer memory</subject><subject>Computer simulation</subject><subject>Ion dynamics</subject><subject>Ion trajectories</subject><subject>Ions</subject><subject>Low pressure</subject><subject>Mass spectra</subject><subject>Mass spectrometry</subject><subject>Mathematical models</subject><subject>Organic Chemistry</subject><subject>Proteomics</subject><subject>Quadrupoles</subject><subject>Research Article</subject><subject>Software</subject><subject>Trajectories</subject><subject>Trajectory analysis</subject><issn>1044-0305</issn><issn>1879-1123</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><sourceid>8G5</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><sourceid>GUQSH</sourceid><sourceid>M2O</sourceid><recordid>eNp1kE1LAzEQhoMoWqs_wIsEvHhwNZOPza63UvwotliknkO6O1squ5uadBH99UZaRQRPmZBn3sk8hJwAuwTG9FUAIVJIGKgEuEgTtUN6kOk8gXjdjTWTMmGCqQNyGMILY6BZrvfJAU95lkqV9sjD0DWrbo2eTlyJ9bJdUFdR29KRa-nM2xWd2BDooLX1-wf6Czq1fk1H13Ts3ujUYwidR_qEi2WDR2SvsnXA4-3ZJ8-3N7PhfTJ-vBsNB-OkEJqvk0zlVmsteaaq-FElCj6XOC8LZLYUIDkiU6Cl5VKngmOh5lWRZxZUCSgVF31yvsldeffaYVibZhkKrGvbouuCAS2UEJAyFtGzP-iL63xcJlK5ApZlmutIwYYqvAvBY2VWftlY_26AmS_TZmPaRNPmy7RRsed0m9zNGyx_Or7VRoBvgBCf2gX6X6P_Tf0EY9CFbg</recordid><startdate>20151201</startdate><enddate>20151201</enddate><creator>Nikolić, Dragan</creator><creator>Madzunkov, Stojan M.</creator><creator>Darrach, Murray R.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8FE</scope><scope>8FG</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>8G5</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>GUQSH</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>M2O</scope><scope>MBDVC</scope><scope>P5Z</scope><scope>P62</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope></search><sort><creationdate>20151201</creationdate><title>Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime</title><author>Nikolić, Dragan ; 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Graphical Abstract
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| subjects | Analytical Chemistry Bioinformatics Biotechnology Chemistry Chemistry and Materials Science Computer memory Computer simulation Ion dynamics Ion trajectories Ions Low pressure Mass spectra Mass spectrometry Mathematical models Organic Chemistry Proteomics Quadrupoles Research Article Software Trajectories Trajectory analysis |
| title | Computer Modeling of an Ion Trap Mass Analyzer, Part I: Low Pressure Regime |
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