{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T16:06:57Z","timestamp":1791562017611,"version":"4.3.4"},"reference-count":42,"publisher":"American Chemical Society (ACS)","issue":"31","license":[{"start":{"date-parts":[[2026,7,31]],"date-time":"2026-07-31T00:00:00Z","timestamp":1785456000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100015673","name":"Anhui Jianzhu University","doi-asserted-by":"publisher","award":["2024-g-1-7"],"award-info":[{"award-number":["2024-g-1-7"]}],"id":[{"id":"10.13039\/501100015673","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Anhui Jianzhu University","doi-asserted-by":"publisher","award":["JZ202507"],"award-info":[{"award-number":["JZ202507"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,11]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Raman spectroscopy, as a powerful analytical technique, holds significant applications in the characterization of coal structure. However, there is currently no consensus on the selection of peak-fitting models for Raman spectroscopy. Specifically, there is a lack of unified standards regarding the choice of mathematical functions and the determination of the number of subpeaks. This leads to inconsistencies in analytical results and may lead to overfitting, thereby undermining the physical significance of the results. In this study, two bituminous coal samples with different metamorphic grades were selected to compare the peak-fitting effects of four mathematical models\u2500GaussAmp function, Gaussian-LorenCross (GLC) function, Lorentz function, and Voigt function\u2500under two to five subpeak models. Comprehensive evaluation was conducted using statistical indicators such as the nested model F-test, Akaike Information Criterion (AIC), and Bayesian Information Criterion (BIC), along with the physical reasonableness of the fitting parameters. The results indicate that increasing the number of subpeaks significantly improves the statistical goodness of fit. However, the five-peak model produces abnormal parameters across all fitting functions, indicating overfitting. In contrast, the GLC four-peak model achieves a goodness-of-fit R2 greater than 0.999, with a residual sum of squares (RSS) as low as 0.089. All fitting parameters fall within the typical range for bituminous coal, and its shape factor s further confirms mixed line-shape characteristics that cannot be described by pure Gaussian or pure Lorentzian functions. The GLC four-peak model represents the optimal method for Raman spectroscopy analysis of the two bituminous coal samples in this study. Additionally, this study proposes an analytical framework that combines statistical rigor with physical interpretability. Future work will extend to a broader range of coal samples with varying metamorphic grades.<\/jats:p>","DOI":"10.1021\/acsomega.6c05104","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T14:02:39Z","timestamp":1785852159000},"page":"46972-46985","source":"Crossref","is-referenced-by-count":1,"title":["Exploration of\nthe Optimal Model for Raman Spectral\nCharacterization of Bituminous Coal Structure: Based on Multipeak\nFunction Optimization and Statistical Information Validation"],"prefix":"10.1021","volume":"11","author":[{"given":"Pengfei","family":"Ran","sequence":"first","affiliation":[{"name":"Anhui Jianzhu University , , ,","place":["Hefei, China, 230601"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shah Zaman","family":"Ali","sequence":"additional","affiliation":[{"name":"Anhui Jianzhu University , , ,","place":["Hefei, China, 230601"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shoule","family":"Zhao","sequence":"additional","affiliation":[{"name":"Anhui Jianzhu University , , ,","place":["Hefei, China, 230601"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0001-2156-8012","authenticated-orcid":true,"given":"Dun","family":"Wu","sequence":"additional","affiliation":[{"name":"Anhui Jianzhu University , , ,","place":["Hefei, China, 230601"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,31]]},"reference":[{"key":"2026081110172735400_cit1","doi-asserted-by":"publisher","first-page":"110676","DOI":"10.1016\/j.icheatmasstransfer.2026.110676","article-title":"Study on Critical Characteristics\nof Low Temperature Oxidation Seepage in Loose Coal","volume":"172","author":"Zhao","year":"2026","journal-title":"Int. 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Anal. Appl.\nPyrolysis"},{"key":"2026081110172735400_cit26","unstructured":"Chabalala, V.\n          \n          Investigation into Char\nStructure Using Raman and Petrographic Techniques to Assess Combustion\nReactivity; M.S. Thesis, University of the\nWitwatersrand: Johannesburg, South\nAfrica, 2010."},{"key":"2026081110172735400_cit27","doi-asserted-by":"publisher","first-page":"1731","DOI":"10.1016\/j.carbon.2005.02.018","article-title":"Raman Microspectroscopy\nof Soot and Related Carbonaceous Materials: Spectral Analysis and\nStructural Information","volume":"43","author":"Sadezky","year":"2005","journal-title":"Carbon"},{"key":"2026081110172735400_cit28","doi-asserted-by":"publisher","first-page":"1700","DOI":"10.1016\/j.fuel.2006.03.008","article-title":"FT-Raman\nSpectroscopic Study of the\nEvolution of Char Structure during the Pyrolysis of a Victorian Brown\nCoal","volume":"85","author":"Li","year":"2006","journal-title":"Fuel"},{"key":"2026081110172735400_cit29","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1016\/j.coal.2014.10.013","article-title":"Simple Procedure\nfor an Estimation of the Coal Rank Using Micro-Raman Spectroscopy","volume":"136","author":"Hinrichs","year":"2014","journal-title":"Int. J. Coal Geol."},{"issue":"2","key":"2026081110172735400_cit30","first-page":"438","article-title":"The symmetric zero-area\nconversion adptive peak-seeking\nmethod research for LIBS\/Raman spectra","volume":"33","author":"Bi","year":"2013","journal-title":"Guangpuxue\nYu Guangpu Fenxi"},{"key":"2026081110172735400_cit31","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1007\/BF02294361","article-title":"Model Selection\nand Akaike\u2019s Information Criterion (AIC): The General Theory\nand Its Analytical Extensions","volume":"52","author":"Bozdogan","year":"1987","journal-title":"Psychometrika"},{"key":"2026081110172735400_cit32","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1002\/wics.199","article-title":"The Bayesian\nInformation Criterion: Background, Derivation,\nand Applications","volume":"4","author":"Neath","year":"2012","journal-title":"Wiley Interdiscip. Rev.: Comput.\nStat."},{"key":"2026081110172735400_cit33","doi-asserted-by":"publisher","first-page":"545","DOI":"10.1086\/339856","article-title":"Statistics,\nHandle with Care: Detecting Multiple Model Components with the Likelihood\nRatio Test","volume":"571","author":"Protassov","year":"2002","journal-title":"Astrophys. J."},{"key":"2026081110172735400_cit34","doi-asserted-by":"publisher","first-page":"200","DOI":"10.1016\/j.zemedi.2009.05.003","article-title":"Model Selection for\nTime-Activity Curves: The Corrected\nAkaike Information Criterion and the F-Test","volume":"19","author":"Kletting","year":"2009","journal-title":"Z. Med. Phys."},{"key":"2026081110172735400_cit35","doi-asserted-by":"publisher","first-page":"136724","DOI":"10.1016\/j.fuel.2025.136724","article-title":"Pyrolysis\nBehaviors\nof Lump Sub-Bituminous Coal. Part 2: Effect of Particle Size","volume":"405","author":"Fu","year":"2026","journal-title":"Fuel"},{"key":"2026081110172735400_cit36","doi-asserted-by":"publisher","first-page":"457","DOI":"10.1016\/j.jiec.2025.03.007","article-title":"In-Depth Analysis\nof Structural Modification of Low-Rank Coal through NH4HF2 Treatment: A Pathway towards Eco-Friendly Enhanced\nCombustion","volume":"150","author":"Chatterjee","year":"2025","journal-title":"J. Ind. Eng. Chem."},{"key":"2026081110172735400_cit37","doi-asserted-by":"publisher","first-page":"136073","DOI":"10.1016\/j.fuel.2025.136073","article-title":"A Study of the Effect of Ammonia\non the Oxidation Reactivity and Structure of Char from Coal\/Ammonia\nCo-Pyrolysis","volume":"402","author":"Hong","year":"2025","journal-title":"Fuel"},{"key":"2026081110172735400_cit38","doi-asserted-by":"publisher","first-page":"453","DOI":"10.1016\/j.cherd.2025.04.015","article-title":"Coal Char-CO2 Gasification Reactivity and Kinetics Characteristics\nfor Varying Char Particle Sizes","volume":"217","author":"Lyu","year":"2025","journal-title":"Chem. Eng.\nRes. 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