{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:52:19Z","timestamp":1785851539520,"version":"3.56.0"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"30","license":[{"start":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:00Z","timestamp":1784592000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["2320462"],"award-info":[{"award-number":["2320462"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,4]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Computational modeling is widely used to interpret optical spectrometric data; however, most prevailing approaches extrapolate isolated-particle optical cross sections to finite concentrations without explicitly accounting for photon transport, multiple scattering, and instrument geometry. In scattering-dominated systems, this simplification introduces systematic discrepancy between theoretical predictions and measured extinction and polarization signals, often misattributed to intrinsic material changes. Here, we develop a measurement-aware, physics-guided computational framework that integrates electrodynamic theory with Monte Carlo photon transport simulations and supervised least-squares parameter estimation under realistic experimental conditions. Rather than relying on direct extrapolation of single-particle responses, the framework forward-simulates photon trajectories within a finite sample volume, explicitly incorporating multiple scattering and detector collection constraints. A limited set of effective parameters, including collection geometry and refractive index, is inferred through cross-validated regression to enable quantitative comparison with experimental measurements. Using spherical polystyrene suspensions spanning three size regimes (100, 380, and 1060 nm) and broad concentration ranges, the model reproduces experimentally measured UV\u2013Vis extinction spectra exhibiting pronounced nonlinear concentration dependence. The framework captures regimes in which Beer\u2013Lambert extrapolation predicts optical densities of 5\u20139, whereas measured signals remain below 4 within the instrument\u2019s linear dynamic range due to geometry-dependent photon redistribution. Spatial- and polarization-resolved simulations further show that multiple scattering reshapes both intensity and polarization in an orientation-, concentration-, and aperture-dependent manner, fundamentally altering the mapping between concentration and detected signal. By explicitly incorporating transport effects as part of the measurement process, this approach enables consistent extraction of effective refractive indices across independent particle sizes and data sets. The results establish a quantitative framework for reconciling theory with experiments in scattering-dominated optical systems and provide a scalable pathway for modeling more complex absorbing and emissive materials.<\/jats:p>","DOI":"10.1021\/acsomega.6c03515","type":"journal-article","created":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T02:15:01Z","timestamp":1784686501000},"page":"45133-45145","source":"Crossref","is-referenced-by-count":0,"title":["Measurement-Aware Computational Modeling for Optical\nSpectrometry in Scattering-Dominated Systems"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8605-8347","authenticated-orcid":true,"given":"Ankai","family":"Wang","sequence":"first","affiliation":[{"name":"University of Central Florida , , , ,","place":["Orlando, Florida, United States, 32816"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3846-812X","authenticated-orcid":true,"given":"Pathum","family":"Wathudura","sequence":"additional","affiliation":[{"name":"Mississippi State University , , , ,","place":["Mississippi State, Mississippi, United States, 39762"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abrahan J.","family":"Martinez","sequence":"additional","affiliation":[{"name":"University of Central Florida , , , ,","place":["Orlando, Florida, United States, 32816"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jesus Daniel","family":"Alvarez Torrealba","sequence":"additional","affiliation":[{"name":"University of Central Florida , , , ,","place":["Orlando, Florida, United States, 32816"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2303-7338","authenticated-orcid":true,"given":"Dongmao","family":"Zhang","sequence":"additional","affiliation":[{"name":"Mississippi State University , , , ,","place":["Mississippi State, Mississippi, United States, 39762"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1302-133X","authenticated-orcid":true,"given":"Shengli","family":"Zou","sequence":"additional","affiliation":[{"name":"University of Central Florida , , , ,","place":["Orlando, Florida, United States, 32816"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,21]]},"reference":[{"issue":"51","key":"2026080409261732600_cit1","doi-asserted-by":"publisher","first-page":"38120","DOI":"10.1039\/D4RA07643E","article-title":"UV-Vis spectroscopy\nin the characterization\nand applications of smart microgels and metal nanoparticle-decorated\nsmart microgels: a critical review","volume":"14","author":"Arif","year":"2024","journal-title":"RSC Adv."},{"issue":"48","key":"2026080409261732600_cit2","doi-asserted-by":"publisher","first-page":"17426","DOI":"10.1021\/acs.analchem.3c03490","article-title":"Advancing\nEvidence-Based Data Interpretation in UV\u2013Vis\nand Fluorescence Analysis for Nanomaterials: An Analytical Chemistry\nPerspective","volume":"95","author":"Wamsley","year":"2023","journal-title":"Anal. 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Technol."},{"issue":"1","key":"2026080409261732600_cit31","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-92850-4","article-title":"An empirical\ninvestigation of deviations from the Beer\u2013Lambert law in optical\nestimation of lactate","volume":"11","author":"Mamouei","year":"2021","journal-title":"Sci. Rep."},{"issue":"4","key":"2026080409261732600_cit32","doi-asserted-by":"publisher","DOI":"10.1118\/1.4794483","article-title":"Optical photon transport\nin powdered-phosphor scintillators.\nPart 1. Multiple-scattering and validity of the Boltzmann transport\nequation","volume":"40","author":"Poludniowski","year":"2013","journal-title":"Med. 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Acta, Part\nA"},{"issue":"1","key":"2026080409261732600_cit45","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-79393-w","article-title":"Aggregation\naffects optical properties\nand photothermal heating of gold nanospheres","volume":"11","author":"Wang","year":"2021","journal-title":"Sci. Rep."},{"key":"2026080409261732600_cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2025.109679","article-title":"Absorption\nand scattering properties of nanoparticles in an absorbing medium:\nModeling with experimental validation","volume":"347","author":"Pham","year":"2025","journal-title":"J. Quant.\nSpectrosc. Radiat. Transfer"},{"issue":"23","key":"2026080409261732600_cit47","doi-asserted-by":"publisher","DOI":"10.1063\/5.0299923","article-title":"Absorption, scattering, and extinction\ncross sections\nof a nanosphere with adjacent molecule","volume":"163","author":"Case","year":"2025","journal-title":"J. Chem.\nPhys."},{"issue":"3","key":"2026080409261732600_cit48","doi-asserted-by":"publisher","first-page":"377","DOI":"10.1002\/andp.19083300302","article-title":"Beitra\u0308ge\nzur Optik tru\u0308ber Medien, speziell kolloidaler Metallo\u0308sungen","volume":"330","author":"Mie","year":"1908","journal-title":"Ann. Phys."},{"issue":"5","key":"2026080409261732600_cit49","doi-asserted-by":"publisher","first-page":"535","DOI":"10.1016\/0022-4073(96)00002-7","article-title":"T-matrix\ncomputations of light scattering\nby nonspherical particles: A review","volume":"55","author":"Mishchenko","year":"1996","journal-title":"J. Quant.\nSpectrosc. Radiat. Transfer"},{"key":"2026080409261732600_cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2024.109310","article-title":"T-matrix\nrepresentation\nof optical scattering response: Suggestion for a data format","volume":"333","author":"Asadova","year":"2025","journal-title":"J. Quant. Spectrosc. Radiat. 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