Darpan Dubey, Amit Dubey, Aisha Tufail, Awadhesh Kumar Rai
{"title":"烟火材料(绿爆竹)中有毒元素和化合物研究的最佳分析技术和计算方法评价","authors":"Darpan Dubey, Amit Dubey, Aisha Tufail, Awadhesh Kumar Rai","doi":"10.1002/aoc.70361","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>This study presents a comprehensive analysis of green crackers using <b>laser-induced breakdown spectroscopy (LIBS), photoacoustic spectroscopy (PAS), and UV–visible (UV–Vis) techniques</b> to evaluate their elemental composition and environmental impact. The LIBS spectra identified elemental signatures of <b>Al, Ba, Sr, Cr, and Cu</b>, along with diatomic molecular bands (AlO, SrO, and CaO), corroborated by PAS and UV–Vis spectroscopy. Additionally, PAS spectra confirmed the presence of <b>KNO₃, NH₄NO₃, and NH₄ClO₄</b>. The quantification of heavy elements such as Al, Cr, and Cu was performed using <b>atomic absorption spectroscopy (AAS)</b>. To classify different green cracker types, <b>principal component analysis (PCA)</b> was employed on the LIBS dataset. Furthermore, <b>molecular docking simulations (MDS) and Density Functional Theory (DFT)</b> were used to assess the chemical reactivity of toxic molecules and their potential interaction with lung cancer and asthma-related proteins. The toxicity predictions were further refined using absorption, distribution, metabolism, excretion, and toxicity (<b>ADMET</b>) analysis. This study offers critical insights into the safety of green crackers, integrating experimental and computational approaches to evaluate their environmental and biological impact.</p>\n </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7000,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Assessment of Optimal Analytical Techniques and Computational Approaches for Investigating Toxic Elements and Compounds in Pyrotechnic Materials (Green Crackers)\",\"authors\":\"Darpan Dubey, Amit Dubey, Aisha Tufail, Awadhesh Kumar Rai\",\"doi\":\"10.1002/aoc.70361\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>This study presents a comprehensive analysis of green crackers using <b>laser-induced breakdown spectroscopy (LIBS), photoacoustic spectroscopy (PAS), and UV–visible (UV–Vis) techniques</b> to evaluate their elemental composition and environmental impact. The LIBS spectra identified elemental signatures of <b>Al, Ba, Sr, Cr, and Cu</b>, along with diatomic molecular bands (AlO, SrO, and CaO), corroborated by PAS and UV–Vis spectroscopy. Additionally, PAS spectra confirmed the presence of <b>KNO₃, NH₄NO₃, and NH₄ClO₄</b>. The quantification of heavy elements such as Al, Cr, and Cu was performed using <b>atomic absorption spectroscopy (AAS)</b>. To classify different green cracker types, <b>principal component analysis (PCA)</b> was employed on the LIBS dataset. Furthermore, <b>molecular docking simulations (MDS) and Density Functional Theory (DFT)</b> were used to assess the chemical reactivity of toxic molecules and their potential interaction with lung cancer and asthma-related proteins. The toxicity predictions were further refined using absorption, distribution, metabolism, excretion, and toxicity (<b>ADMET</b>) analysis. This study offers critical insights into the safety of green crackers, integrating experimental and computational approaches to evaluate their environmental and biological impact.</p>\\n </div>\",\"PeriodicalId\":8344,\"journal\":{\"name\":\"Applied Organometallic Chemistry\",\"volume\":\"39 9\",\"pages\":\"\"},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2025-08-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Applied Organometallic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/aoc.70361\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Organometallic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/aoc.70361","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
Assessment of Optimal Analytical Techniques and Computational Approaches for Investigating Toxic Elements and Compounds in Pyrotechnic Materials (Green Crackers)
This study presents a comprehensive analysis of green crackers using laser-induced breakdown spectroscopy (LIBS), photoacoustic spectroscopy (PAS), and UV–visible (UV–Vis) techniques to evaluate their elemental composition and environmental impact. The LIBS spectra identified elemental signatures of Al, Ba, Sr, Cr, and Cu, along with diatomic molecular bands (AlO, SrO, and CaO), corroborated by PAS and UV–Vis spectroscopy. Additionally, PAS spectra confirmed the presence of KNO₃, NH₄NO₃, and NH₄ClO₄. The quantification of heavy elements such as Al, Cr, and Cu was performed using atomic absorption spectroscopy (AAS). To classify different green cracker types, principal component analysis (PCA) was employed on the LIBS dataset. Furthermore, molecular docking simulations (MDS) and Density Functional Theory (DFT) were used to assess the chemical reactivity of toxic molecules and their potential interaction with lung cancer and asthma-related proteins. The toxicity predictions were further refined using absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. This study offers critical insights into the safety of green crackers, integrating experimental and computational approaches to evaluate their environmental and biological impact.
期刊介绍:
All new compounds should be satisfactorily identified and proof of their structure given according to generally accepted standards. Structural reports, such as papers exclusively dealing with synthesis and characterization, analytical techniques, or X-ray diffraction studies of metal-organic or organometallic compounds will not be considered. The editors reserve the right to refuse without peer review any manuscript that does not comply with the aims and scope of the journal. Applied Organometallic Chemistry publishes Full Papers, Reviews, Mini Reviews and Communications of scientific research in all areas of organometallic and metal-organic chemistry involving main group metals, transition metals, lanthanides and actinides. All contributions should contain an explicit application of novel compounds, for instance in materials science, nano science, catalysis, chemical vapour deposition, metal-mediated organic synthesis, polymers, bio-organometallics, metallo-therapy, metallo-diagnostics and medicine. Reviews of books covering aspects of the fields of focus are also published.