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However, achieving sensitive and more comprehensive monitoring of gas-phase compounds with different ionization energies in a single measurement remains a significant challenge. In this work, a multiphysics ion trajectory simulation integrating a coupled computational fluid dynamics-direct simulation Monte Carlo (CFD-DSMC) method for continuum-rarefied flow was carried out for tracing the ion motion within the ionization region. The simulation results were applied to the design of the cage lens assembly of a modified SR-PIMS, and a limit of detection (LOD) of 0.67 ppbv (S\/N \u2265 3) was achieved under Kr-lamp calibration conditions for toluene. Furthermore, a residual gas analyzer (RGA) was coupled to the SR-PIMS for the complementary detection of organic products with low ionization energies (IEs, generally lower than 11 eV) and H2, CO, CO2 etc. with higher IEs, thereby reducing the need for separate measurements at multiple photon energies. The optimized SR-PIMS setup combined with RGA was successfully applied to probe the intermediates and products generated during the methanol-to-hydrocarbons (MTH) reaction over ZnO\/HZSM-5 catalysts, and the time-evolved profiles for major species under different ZnO loadings were obtained and analyzed.<\/jats:p>","DOI":"10.1021\/jasms.6c00006","type":"journal-article","created":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T19:58:35Z","timestamp":1782849515000},"page":"1773-1782","source":"Crossref","is-referenced-by-count":1,"title":["Integration of a Modified\nSynchrotron Radiation Photoionization\nTime-of-Flight Mass Spectrometer with a Residual Gas Analyzer for\nComplementary Detection of Catalytic Products with Different Ionization\nEnergies"],"prefix":"10.1021","volume":"37","author":[{"given":"Jun","family":"Huang","sequence":"first","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhiwei","family":"Wen","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tianci","family":"Xiao","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shijun","family":"Gao","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guangqi","family":"Wang","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yihan","family":"Tang","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]},{"name":"Chinese Academy of Sciences , , , ,","place":["Hefei, Anhui, China, 230031"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minggao","family":"Xu","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chengyuan","family":"Liu","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9360-3809","authenticated-orcid":true,"given":"Yang","family":"Pan","sequence":"additional","affiliation":[{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230029"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,30]]},"reference":[{"issue":"6","key":"2026080510095858700_cit1","doi-asserted-by":"publisher","first-page":"398","DOI":"10.1038\/s41929-018-0078-5","article-title":"Recent Trends and Fundamental Insights in the Methanol-to-Hydrocarbons\nProcess","volume":"1","author":"Yarulina","year":"2018","journal-title":"Nat. Catal."},{"issue":"51","key":"2026080510095858700_cit2","doi-asserted-by":"publisher","first-page":"15840","DOI":"10.1002\/anie.201608643","article-title":"Initial\nCarbon-Carbon Bond Formation during the Early Stages of the Methanol-to-Olefin\nProcess Proven by Zeolite-Trapped Acetate and Methyl Acetate","volume":"55","author":"Chowdhury","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"issue":"8","key":"2026080510095858700_cit3","doi-asserted-by":"publisher","first-page":"895","DOI":"10.1021\/ar700210f","article-title":"Reactivity of Surface Alkoxy Species on Acidic Zeolite\nCatalysts","volume":"41","author":"Wang","year":"2008","journal-title":"Acc. Chem. Res."},{"issue":"1","key":"2026080510095858700_cit4","doi-asserted-by":"publisher","first-page":"2465","DOI":"10.1038\/s41467-019-09449-7","article-title":"Critical Role of Formaldehyde during\nMethanol Conversion to Hydrocarbons","volume":"10","author":"Liu","year":"2019","journal-title":"Nat. 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Sci."},{"issue":"8","key":"2026080510095858700_cit6","doi-asserted-by":"publisher","first-page":"5268","DOI":"10.1021\/acscatal.7b01497","article-title":"Influence\nof the Reaction Temperature on the Nature\nof the Active and Deactivating Species during Methanol-to-Olefins\nConversion over H-SAPO-34","volume":"7","author":"Borodina","year":"2017","journal-title":"ACS Catal."},{"issue":"2","key":"2026080510095858700_cit7","doi-asserted-by":"publisher","first-page":"54","DOI":"10.1093\/chromsci\/39.2.54","article-title":"Characterization of Formaldehyde\nby Gas Chromatography Using Multiple Pulsed-Discharge Photoionization\nDetectors and a Flame Ionization Detector","volume":"39","author":"Dojahn","year":"2001","journal-title":"J.\nChromatogr. 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Instrum."},{"issue":"4","key":"2026080510095858700_cit25","doi-asserted-by":"publisher","first-page":"043201","DOI":"10.1063\/1.5135387","article-title":"Online Analysis of\nGas-Phase Radical Reactions Using Vacuum Ultraviolet Lamp Photoionization\nand Time-of-Flight Mass Spectrometry","volume":"91","author":"Wen","year":"2020","journal-title":"Rev. Sci.\nInstrum."},{"key":"2026080510095858700_cit26","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1016\/j.actaastro.2022.03.012","article-title":"Optimisation\nof a Hybrid NS\u2013DSMC\nMethodology for Continuous\u2013Rarefied Jet Flows","volume":"195","author":"Virgile","year":"2022","journal-title":"Acta Astronaut."},{"key":"2026080510095858700_cit27","doi-asserted-by":"publisher","first-page":"116439","DOI":"10.1016\/j.ijms.2020.116439","article-title":"Numerical\nSimulation for Mass Spectrometry Instrumentation","volume":"458","author":"Zhou","year":"2020","journal-title":"Int. J. Mass Spectrom."},{"issue":"5","key":"2026080510095858700_cit28","doi-asserted-by":"publisher","first-page":"820","DOI":"10.1007\/s13361-014-0838-7","article-title":"Numerical\nModeling of Ion Transport in an ESI-MS System","volume":"25","author":"Gimelshein","year":"2014","journal-title":"J. Am. Soc. Mass Spectrom."},{"issue":"20","key":"2026080510095858700_cit29","doi-asserted-by":"publisher","first-page":"5215","DOI":"10.1039\/C4AN00982G","article-title":"Flowing Gas in Mass Spectrometer:\nMethod for Characterization\nand Impact on Ion Processing","volume":"139","author":"Zhou","year":"2014","journal-title":"Analyst"},{"issue":"14","key":"2026080510095858700_cit30","doi-asserted-by":"publisher","first-page":"7033","DOI":"10.1021\/acs.analchem.6b00461","article-title":"Following the Ions\nthrough a Mass Spectrometer with\nAtmospheric Pressure Interface: Simulation of Complete Ion Trajectories\nfrom Ion Source to Mass Analyzer","volume":"88","author":"Zhou","year":"2016","journal-title":"Anal. 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D.\n          Hybrid DSMC-CFD\nSimulations of Hypersonic Flow over Sharp and Blunted Bodies.  36th AIAA Thermophysics Conference; American Institute of Aeronautics and Astronautics, 2003.","DOI":"10.2514\/6.2003-3644"},{"issue":"7","key":"2026080510095858700_cit34","doi-asserted-by":"publisher","first-page":"883","DOI":"10.1080\/10407790.2023.2257385","article-title":"Cartesian Grid-Based\nHybrid NS-DSMC Methodology for Continuum-Rarefied Gas Flows around\nComplex Geometries","volume":"85","author":"Kumar","year":"2024","journal-title":"Numer. Heat Transfer, Part\nB"},{"key":"2026080510095858700_cit35","doi-asserted-by":"crossref","unstructured":"Papp, J.; Wilmoth, R.; Chartrand, C.; Dash, S.\n          Simulation of\nHigh-Altitude\nPlume Flow Fields Using a Hybrid Continuum CFD\/DSMC Approach.  42nd AIAA\/ASME\/SAE\/ASEE Joint Propulsion Conference &\nExhibit; American Institute of Aeronautics\nand Astronautics, 2006.","DOI":"10.2514\/6.2006-4412"},{"key":"2026080510095858700_cit36","unstructured":"Grabe, M.; Dettleff, G.; Hannemann, K.\n          Comparison of\nComputed Free Thruster Plume Expansion to Experiments.  Space Propulsion Conference: Cologne, Germany, 2014."},{"key":"2026080510095858700_cit37","doi-asserted-by":"crossref","unstructured":"Boyd, I. D.; Penko, P. F.; Meissner, D. 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Catal., A"},{"issue":"17","key":"2026080510095858700_cit41","doi-asserted-by":"publisher","first-page":"8225","DOI":"10.1021\/acs.energyfuels.5c00440","article-title":"Understanding the Impact\nof Reaction Conditions on the Deactivation of HZSM-5 during the Methanol-To-Hydrocarbons\nProcess: On the Critical Role of HCHO","volume":"39","author":"Luo","year":"2025","journal-title":"Energy\nFuels"},{"issue":"18","key":"2026080510095858700_cit42","doi-asserted-by":"publisher","first-page":"14078","DOI":"10.1021\/acscatal.4c02842","article-title":"Effects of Acid Sites\nand Formaldehyde Decomposition on the Catalyst\nLifetime for Methanol-to-Olefins over Ca-Modified HZSM-5","volume":"14","author":"Luo","year":"2024","journal-title":"ACS Catal."},{"key":"2026080510095858700_cit43","unstructured":"NIST\/EPA\/NIH.\n          \n          NIST Standard Reference Database 1A; NIST\/EPA\/NIH Mass Spectral library (NIST 23), 2023."},{"issue":"2","key":"2026080510095858700_cit44","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202400884","article-title":"Recent Progress on\nthe Involvement of Formaldehyde in the Methanol-To-Hydrocarbons Reaction","volume":"18","author":"Luo","year":"2025","journal-title":"ChemSusChem"},{"issue":"9","key":"2026080510095858700_cit45","doi-asserted-by":"publisher","first-page":"6881","DOI":"10.1021\/acscatal.4c00020","article-title":"Revealing\nFormaldehyde-Mediated Methanol-to-Aromatics Reactions over Zn-Modified\nZeolites by Observing the Oxygenated and Polyunsaturated Intermediates","volume":"14","author":"Xiao","year":"2024","journal-title":"ACS Catal."},{"issue":"1","key":"2026080510095858700_cit46","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1038\/s42004-022-00771-8","article-title":"Role of Formaldehyde\nin Promoting Aromatic Selectivity during Methanol Conversion over\nGallium-Modified Zeolites","volume":"5","author":"Wu","year":"2022","journal-title":"Commun. 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A"}],"container-title":["Journal of the American\nSociety for Mass Spectrometry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jasms.6c00006","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jamsef\/article-pdf\/37\/8\/1773\/65289017\/jasms.6c00006.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jamsef\/article-pdf\/37\/8\/1773\/65289017\/jasms.6c00006.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T14:29:53Z","timestamp":1785940193000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jamsef\/article\/37\/8\/1773\/5171237\/Integration-of-a-Modified-Synchrotron-Radiation"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,30]]},"references-count":47,"journal-issue":{"issue":"8","published-online":{"date-parts":[[2026,6,30]]},"published-print":{"date-parts":[[2026,8,5]]}},"URL":"https:\/\/doi.org\/10.1021\/jasms.6c00006","relation":{},"ISSN":["1044-0305","1879-1123"],"issn-type":[{"value":"1044-0305","type":"print"},{"value":"1879-1123","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,30]]}}}