Vibrational Spectroscopy最新文献

筛选
英文 中文
Research on vehicle-mounted measurement of NO2 based on cavity ring-down spectroscopy
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-28 DOI: 10.1016/j.vibspec.2024.103752
Dehao Li , Dan Wang , Yunfei Gao , Jun Duan , Zhiyan Li , Hao Chen , Yuanyuan Qian
{"title":"Research on vehicle-mounted measurement of NO2 based on cavity ring-down spectroscopy","authors":"Dehao Li ,&nbsp;Dan Wang ,&nbsp;Yunfei Gao ,&nbsp;Jun Duan ,&nbsp;Zhiyan Li ,&nbsp;Hao Chen ,&nbsp;Yuanyuan Qian","doi":"10.1016/j.vibspec.2024.103752","DOIUrl":"10.1016/j.vibspec.2024.103752","url":null,"abstract":"<div><div>Nitrogen dioxide (NO<sub>2</sub>) is a significant atmospheric pollutant with notable impacts on the environment and human health. The measurement of NO<sub>2</sub> concentration is crucial for gas phase analysis in atmospheric chemistry, assessment of regional pollution levels, and improvement of data management systems. In this paper, a highly sensitive cavity ring-down spectroscopy (CRDS) technique has been used to measure the concentration of NO<sub>2</sub>. The CRDS system utilizes a diode laser and high reflectivity mirrors (over 99.99 %) at 405 nm, achieving a minimum detection limit of 43 ppt (1σ, 40 s) and 92 ppt (1σ, 10 s) as determined by Allan variance. In order to improve the measurement accuracy and stability, the Kalman filtering has been used to process the background ring-down time and ring-down time, and the minimum detection limit can be increased by about 2.06 times to 45 ppt (1σ, 10 s), while preserving temporal response and reducing noise. Under the condition of atmospheric NO<sub>2</sub> measurement, a comparative experiment was carried out in Hefei with the CEAS system. The linear fitting slope was <span><math><mrow><mn>1.033</mn><mo>±</mo><mn>0.017</mn></mrow></math></span>, and the correlation coefficient reached about 92 %. The CRDS device was integrated for vehicle-mounted measurements of NO<sub>2</sub> concentrations in suburban, urban, and industrial areas of Maanshan City. The experimental result has demonstrated that this system can achieve high-precision, high-sensitivity, and stable measurements of NO<sub>2</sub>.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103752"},"PeriodicalIF":2.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Harnessing the past: Vibration analysis of organic additives in ancient plasters for sustainable building solutions
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-28 DOI: 10.1016/j.vibspec.2024.103751
Bhushan Dhige , Manager Rajdeo Singh
{"title":"Harnessing the past: Vibration analysis of organic additives in ancient plasters for sustainable building solutions","authors":"Bhushan Dhige ,&nbsp;Manager Rajdeo Singh","doi":"10.1016/j.vibspec.2024.103751","DOIUrl":"10.1016/j.vibspec.2024.103751","url":null,"abstract":"<div><div>This study investigates plant-based organic additives and grains used in ancient earthen plasters from the caves of Karla, Bhaja, Pitalkhora, Ellora, and Aurangabad in Maharashtra, India, highlighting their relevance for sustainable modern construction. Stereo microscopy, FTIR spectrophotometry, and phytochemical analysis identified rice husk, millet, wheat, Chenopodium album, Paspalum, barnyard millet, foxtail millet, and Fumaria seeds as key organic components. Starch grain analysis confirmed the presence of wheat, millet, and mung bean starches, while polarized light microscopy revealed distinctive birefringence patterns, such as the Maltese cross. FTIR analysis of solvent extractions identified natural compounds, including starches, gums, proteins, oils, waxes, and tree resins. These organic additives, especially rice husk, prevalent in Karla, Bhaja, and Pitalkhora samples, and the balanced composition of hemp fibers, seeds, and gums in Ellora samples, contributed significantly to the strength and durability of the plasters. The use of beeswax and tree resins as natural binders further underscores the ingenuity of these ancient techniques. This research not only highlights the botanical diversity in ancient construction but also draws critical connections to modern sustainable practices. The carbon-negative potential of these materials, combined with their renewability and resilience, aligns closely with contemporary green building strategies, offering inspiration for eco-friendly construction rooted in traditional Indian architecture.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103751"},"PeriodicalIF":2.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The infrared spectra of primary amides, Part 2. Deuteration of benzamide and hydrogen bonding effects of ortho alkoxybenzamides
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-22 DOI: 10.1016/j.vibspec.2024.103748
T.L. Threlfall , P.N. Threlfall-Holmes , R. Grinter
{"title":"The infrared spectra of primary amides, Part 2. Deuteration of benzamide and hydrogen bonding effects of ortho alkoxybenzamides","authors":"T.L. Threlfall ,&nbsp;P.N. Threlfall-Holmes ,&nbsp;R. Grinter","doi":"10.1016/j.vibspec.2024.103748","DOIUrl":"10.1016/j.vibspec.2024.103748","url":null,"abstract":"<div><div>The wavenumber values in the carbonyl and NH<sub>2</sub> stretching regions of a further 21 amides, all ortho substituted benzamides or heterocyclic carboxamides, are presented. The previous limits on the spectral ranges are thereby widened marginally, but in predictable ways. The NH stretching vibrations of ortho alkoxybenzamides are related to benzamide itself by a curve dependent on intramolecular hydrogen bonding, quantified by further elaboration of the Linnett equations to account for non-equivalence of the two NH bonds. Deuteration experiments enabled uncoupling of the NH bonds and assignment of bond strengths. Although it is widely believed that there is no coupling between XH and XD stretching frequencies, we show that the true NH frequency is raised by 2 cm<sup>−1</sup> as a result of deuterium coupling in NHD groups. The calculation of ND<sub>2</sub> wavenumbers from those of the fundamental and first overtone of the NH<sub>2</sub> values was carried out by 4 procedures. Better concordance with the antisymmetric vibration than the symmetric vibration was observed. The calculated shortening of the NH bonds on deuteration is 0.0035±0.0009 Å.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"136 ","pages":"Article 103748"},"PeriodicalIF":2.7,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Use of a rugged mid-infrared spectrometer for in situ process analysis of liquids 使用坚固耐用的中红外光谱仪对液体进行现场过程分析
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103747
Catriona McFarlan , Andrew Parrott , Jaclyn Dunn , Jonathon Speed , Dan Wood , Alison Nordon
{"title":"Use of a rugged mid-infrared spectrometer for in situ process analysis of liquids","authors":"Catriona McFarlan ,&nbsp;Andrew Parrott ,&nbsp;Jaclyn Dunn ,&nbsp;Jonathon Speed ,&nbsp;Dan Wood ,&nbsp;Alison Nordon","doi":"10.1016/j.vibspec.2024.103747","DOIUrl":"10.1016/j.vibspec.2024.103747","url":null,"abstract":"<div><div>The widespread application of mid-infrared (MIR) spectroscopy for process monitoring is currently limited by the poor transmission of MIR light through fibre optics. In this work, the performance of a novel and robust MIR spectrometer has been evaluated for practical deployment in a pilot plant or production environment. The spectrometer utilises a Sagnac interferometer design containing no moving parts and is directly attached to an attenuated total reflectance probe, eliminating the need for fibre optics. The quantitative performance of the spectrometer for the <em>in situ</em> analysis of ternary solvent mixtures was assessed. The predictions obtained by partial least squares were accurate (root mean square error of prediction of &lt; 1 % w/w) and comparable to those of a benchmark Michelson-based spectrometer with a fibre-coupled probe, which is more amenable to process development in a laboratory or pilot plant. Calibration transfer between the two spectrometers was performed using the spectral space transformation method to mimic the scenario of the scale-up of a process from the laboratory to pilot scale or from a pilot plant to production scale, where the two different MIR instruments might be deployed. The ability to perform <em>in situ</em> reaction monitoring with the robust Sagnac-based spectrometer was then demonstrated. Spectra acquired during an esterification reaction were resolved using multivariate curve resolution, to produce concentration profiles of each component. These results demonstrate the suitability of this rugged spectrometer for quantitative <em>in situ</em> monitoring of liquid processes, opening up new opportunities for process monitoring in the MIR region.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103747"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Trace level detection of the azo base of organic dye by surface-enhanced Raman spectroscopy
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103750
Geraldine Jara , Rodrigo Sánchez-González , Camila F. Olguín , Carolina P. Candia , Jorge Pavez , Carlos P. Silva , Elizabeth Imbarack
{"title":"Trace level detection of the azo base of organic dye by surface-enhanced Raman spectroscopy","authors":"Geraldine Jara ,&nbsp;Rodrigo Sánchez-González ,&nbsp;Camila F. Olguín ,&nbsp;Carolina P. Candia ,&nbsp;Jorge Pavez ,&nbsp;Carlos P. Silva ,&nbsp;Elizabeth Imbarack","doi":"10.1016/j.vibspec.2024.103750","DOIUrl":"10.1016/j.vibspec.2024.103750","url":null,"abstract":"<div><div>Water pollution with synthetic pigments is becoming an emerging problem due to the potential damage to aquatic sources and its consequences for flora, fauna, and human health. Currently, techniques to detect the presence of these pollutant pigments in water reach concentrations of µg/L and require pretreatment to detect them. In this work, we present a quick and easy methodology to determine the presence of the basic unit used in textile pigments, 4-(pyridin-4-yldiazenyl)phenyl-amine (4-PDPA), in a synthetic seawater matrix and a real one from the coast of the city of Valparaíso, Chile, using Surface Enhanced Raman Spectroscopy (SERS). Colloidal gold was used as the active surface, spectra corresponding to the pigment profile were recorded without pretreatment of the matrix used, and the pigment was detected at concentrations 0.00198 µg/L up to two orders of magnitude lower than current methods (0.0198 µg/L).</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103750"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142746048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluating the thermal stability of hazelnut oil in comparison with common edible oils in Turkey using ATR infrared spectroscopy 使用 ATR 红外光谱法评估榛子油与土耳其常见食用油的热稳定性比较
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103743
Gulgun Cakmak-Arslan , Kubra Gulsen
{"title":"Evaluating the thermal stability of hazelnut oil in comparison with common edible oils in Turkey using ATR infrared spectroscopy","authors":"Gulgun Cakmak-Arslan ,&nbsp;Kubra Gulsen","doi":"10.1016/j.vibspec.2024.103743","DOIUrl":"10.1016/j.vibspec.2024.103743","url":null,"abstract":"<div><div>Hazelnut oil (HO), a high-quality nutrient rich in monounsaturated fatty acids and antioxidants, is not commonly used due to a lack of awareness of its nutritional benefits. The purpose of the current study is to evaluate the stability of HO during the heating process in comparison with Riviera olive, sunflower and corn oils, the most commonly used edible oils in Turkey, by using Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR). The oils were heated at 180 °C for 24 h, divided into 8-h periods over the course of three days and the measurements were performed on oil samples taken every 2 h. Thermogravimetric analysis-differential thermal analysis (TGA-DTA) and the measurement of the specific absorbance of conjugated dienes and trienes by using UV–visible spectroscopy were also performed to confirm the ATR-FTIR data. The spectroscopic results showed that the heating process led to an increase in the amount of primary and secondary oxidation products, a decrease in the amount of cis fatty acids and an increase in the amount of trans fatty acids in all oils. Based on the results of linear regression analysis, HO has the lowest slope value for all parameters, indicating that it is the most resistant to thermal oxidation. Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA) and TGA-DTA results confirmed that HO has a higher thermal stability than the other oils. These findings revealed that HO has the highest thermal stability among the oils compared and can be utilized as a healthy alternative for cooking. This study also showed that ATR-FTIR spectroscopy holds significant promise in oil analysis, competing with routine quality control techniques.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103743"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New insights of emerald geographic origin determination based on the infrared spectroscopy of D2O and HDO molecules 基于 D2O 和 HDO 分子红外光谱测定祖母绿地理产地的新见解
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103746
Yu-Yu Zheng , Xiao-Yan Yu , Bo Xu , Hong-Shu Guo , Si-Yi Zhao , Jun Tang , Ying Yan , Yu-Jie Gao
{"title":"New insights of emerald geographic origin determination based on the infrared spectroscopy of D2O and HDO molecules","authors":"Yu-Yu Zheng ,&nbsp;Xiao-Yan Yu ,&nbsp;Bo Xu ,&nbsp;Hong-Shu Guo ,&nbsp;Si-Yi Zhao ,&nbsp;Jun Tang ,&nbsp;Ying Yan ,&nbsp;Yu-Jie Gao","doi":"10.1016/j.vibspec.2024.103746","DOIUrl":"10.1016/j.vibspec.2024.103746","url":null,"abstract":"<div><div>Emerald geographic origin determination in laboratories typically relies on the microscopic features of inclusions, ultraviolet through visible and near-infrared (UV-Vis-NIR) spectroscopy, and trace element chemistry measured by laser ablation–inductively coupled plasma–mass spectrometry (LA-ICP-MS). Infrared (IR) spectroscopy, a non-destructive technique, has played a minor role in this process. This work conducts a systematic examination of emerald samples from twelve origins, encompassing spectroscopic, and trace element analyses. For the first time, IR absorptions related to D<sub>2</sub>O and HDO molecules within the 2600–2850 cm<sup>–1</sup> range from multiple origins (333 emerald samples) were recorded, assigned, and classified. These IR absorptions, controlled by the concentrations of deuterium (D) and alkali metals (primarily sodium) within channels, reveal three distinct patterns and derived four groups that serve as strong evidence for origin determination. Emeralds from Zambia group display the most prevalent HDO-dominant IR-pattern I characterized by the pronounced absorption peak of Type II HDO at 2672 cm<sup>–1</sup>; Panjshir (Afghanistan) and Swat (Pakistan) emeralds exhibit the transitional type IR-Pattern II with overall five peaks and obvious 2808 cm<sup>–1</sup> peak; D<sub>2</sub>O-dominant IR-Pattern III is featured by marked absorption band at 2740 cm<sup>–1</sup>, and can be further subdivided into two subtypes (IIIa and IIIb). IR-Pattern IIIb is currently only found in Nigerian emeralds, characterized by strong broad band of Type I D<sub>2</sub>O due to enriched deuterium and obvious absorption of Type I HDO at 2685 cm<sup>–1</sup> due to depleted sodium. Furthermore, this research updates the classification of UV-Vis-NIR spectra, unveils the trace element features, and presents effective compositional diagrams. This contribution enriches and expands existing techniques and provides new insights for emerald origin determination.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103746"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142593701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation and characterization of 5-fluorouracil drug cocrystal and its dynamic monitoring of cocrystallization process via SERS spectroscopy 5- 氟尿嘧啶药物共晶体的制备和表征及其通过 SERS 光谱对共晶体化过程的动态监测
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103749
Fan Yang , Jing Zhao , Zhengang Wu , Yingna Wei , Hengyong Wei , Jingwu Li , Bo Li
{"title":"Preparation and characterization of 5-fluorouracil drug cocrystal and its dynamic monitoring of cocrystallization process via SERS spectroscopy","authors":"Fan Yang ,&nbsp;Jing Zhao ,&nbsp;Zhengang Wu ,&nbsp;Yingna Wei ,&nbsp;Hengyong Wei ,&nbsp;Jingwu Li ,&nbsp;Bo Li","doi":"10.1016/j.vibspec.2024.103749","DOIUrl":"10.1016/j.vibspec.2024.103749","url":null,"abstract":"<div><div>Cocrystal is a new class of pharmaceutical crystal form, which could improve the physical and chemical properties of drug substance without affecting the internal structure of drug substance. Therefore, the cocrystals show a great deal of potential in the development and research of drugs. 5-Fluorouracil (5-FU) is one of the most widely used anti-pyrimidine drugs. However, its solubility is poor and its oral bioavailability is low. In this work, the cocrystal of 5-FU with nicotinamide was prepared by the solvent evaporation method. The cocrystal structure was confirmed by infrared spectroscopy (IR), X-ray diffraction (XRD) and Raman spectroscopy. The X-ray diffraction and infrared spectroscopy presented that there were significantly different peaks between the raw drug and the cocrystal. Raman spectral results also indicated the differences of such cocrystal compared with the raw drug. In addition, TiN-Ag composite SERS substrate was used to study the formation of 5-FU cocrystal drugs and the formation process was dynamically monitored, and the interaction between molecules during the cocrystal reaction was deeply understood. The cocrystal reaction process was tracked, it can be found that the peak intensity of the raw drug and cocrystal changes with the reaction, indicating that the TiN-Ag composite substrate can monitor the cocrystal transformation process.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103749"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Diagnosis of corn leaf diseases by FTIR spectroscopy combined with machine learning 傅立叶变换红外光谱与机器学习相结合诊断玉米叶片病害
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103744
Qinru Ni , Yehao Zuo , Zhaoxing Zhi , Youming Shi , Gang Liu , Quanhong Ou
{"title":"Diagnosis of corn leaf diseases by FTIR spectroscopy combined with machine learning","authors":"Qinru Ni ,&nbsp;Yehao Zuo ,&nbsp;Zhaoxing Zhi ,&nbsp;Youming Shi ,&nbsp;Gang Liu ,&nbsp;Quanhong Ou","doi":"10.1016/j.vibspec.2024.103744","DOIUrl":"10.1016/j.vibspec.2024.103744","url":null,"abstract":"<div><div>Corn is among the world's most vital crops, yet its yield and quality are often compromised by leaf diseases. Timely and accurate detection of such diseases is thus crucial. In this study, Fourier-transform infrared (FTIR) spectra (4000–400 cm⁻¹) were obtained for leaves afflicted by northern corn leaf blight (NCLB) and gray leaf spot (GLS), alongside spectra from healthy corn leaves as controls. Various machine learning-based classification models were then developed to facilitate precise disease diagnosis. To reduce redundancy and extract pertinent spectral information, the variable importance projection (VIP) algorithm and random leapfrog (RF) method were employed for feature selection. The resulting spectral features were subsequently used as inputs for the classification models. Of the twelve models evaluated, the VIP-KNN model demonstrated the most exceptional performance. While the original FTIR spectrum comprised 1867 data points, the VIP-KNN model achieved classification using only 615 critical data points, delivering an accuracy of 97.46 %, sensitivity of 96.08 %, and precision of 95.96 %. This highlights how the feature selection approach mitigated overfitting and substantially enhanced the model's classification accuracy. The findings of this research underscore the potential of combining FTIR spectroscopy with machine learning for the effective diagnosis of corn leaf diseases, the accuracy of this detection method is high, and the average accuracy of the model is as high as 93.41 %.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103744"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Discovery of calcium sulfate at different hydration states on Mars - based on perseverance SHERLOC analysis 基于坚持不懈的 SHERLOC 分析,在火星上发现不同水合状态的硫酸钙
IF 2.7 3区 化学
Vibrational Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.vibspec.2024.103745
Yian Wang , Peipei Fang , Hongpeng Wang , Yingjian Xin , Xinru Yan , Mingkang Duan , Zhiping He , Xiong Wan
{"title":"Discovery of calcium sulfate at different hydration states on Mars - based on perseverance SHERLOC analysis","authors":"Yian Wang ,&nbsp;Peipei Fang ,&nbsp;Hongpeng Wang ,&nbsp;Yingjian Xin ,&nbsp;Xinru Yan ,&nbsp;Mingkang Duan ,&nbsp;Zhiping He ,&nbsp;Xiong Wan","doi":"10.1016/j.vibspec.2024.103745","DOIUrl":"10.1016/j.vibspec.2024.103745","url":null,"abstract":"<div><div>Organic matter on planets is often co-deposited with evaporites, and evaporation of lakes in the Jezero region of Mars may have led to the deposition of abundant organic matter and minerals such as sulfates, making sulfates important minerals for preserving the remains of potential life on Mars, especially in different hydration states, will help to invert the variability of the Martian environment and provide guidance for the exploration of life on Mars. Raman spectroscopy can detect the molecular composition of organic matter and acid anion information of the target of interest, thus enabling in situ analysis of life information and its living environment. In order to realize the detection of life remains on Mars, The Perseverance rover is equipped with SHERLOC in situ material detection payload, which adopts a 248.6 nm deep ultraviolet (DUV) laser to simultaneously excite Raman and fluorescence signals of the target. In this paper, five scans in three modes (survey scan, HDR scan and detail scan) from two sites on Mars (Quartier and Bellegarde) were selected for preliminary analysis, and the presence of sulfate minerals at these two sites was confirmed. The detail scans at Quartier were analyzed in depth, and the presence of four calcium sulfate minerals, gypsum (CaSO<sub>4</sub>∙2 H<sub>2</sub>O), bassanite (CaSO<sub>4</sub>∙0.5 H<sub>2</sub>O), anhydrite (β-CaSO<sub>4</sub>) and gamma-calcium sulfate (γ-CaSO<sub>4</sub>)was inferred from the states of ν<sub>1</sub> (SO<sub>4</sub>), ν<sub>3</sub> (SO<sub>4</sub>) and hydrated peaks. The differences in the degree of hydration of calcium sulfate minerals suggest that there may have been active water activity on Mars. By comparing data collected by SHERLOC with spectra from spectral libraries, the composition of small-scale structures on Mars may be assessable. However, due to the complexity of the Martian geology, more accurate water activity will need to be combined with more detailed ions, temperatures, humidity, and other conditions for a more precise analysis.</div></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"135 ","pages":"Article 103745"},"PeriodicalIF":2.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信