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Accurate method based on data filtering for quantitative multi-element analysis of soils using CF-LIBS

Plasma Science and Technology 2024年第6期26卷 149-158页

作者：韩伟伟孙对兄张国鼎董光辉崔小娜申金成王浩亮张登红董晨钟苏茂根 Key Laboratory of Atomic and Molecular Physics&Functional Material of Gansu Province College of Physics and Electronic EngineeringNorthwest Normal UniversityLanzhou 730070People’s Republic of China Gansu Digital Herb Testing Center Dingxi 743000People’s Republic of China Gansu International Scientific and Technological Cooperation Base of Laser Plasma Spectroscopy Lanzhou 730070People’s Republic of China

To obtain more stable spectral data for accurate quantitative analysis of multi-element,especially for the large-area in-situ elements detection of soils, we propose a method for a multielement quantitative analysis of soils using calibration-free laser-induced breakdown spectroscopy(CF-LIBS) based on data filtering. In this study, we analyze a standard soil sample doped with two heavy metal elements, Cu and Cd, with a specific focus on the line of Cu I324.75 nm for filtering the experimental data of multiple sample sets. Pre-and post-data filtering,the relative standard deviation for Cu decreased from 30% to 10%, The limits of detection(LOD)values for Cu and Cd decreased by 5% and 4%, respectively. Through CF-LIBS, a quantitative analysis was conducted to determine the relative content of elements in soils. Using Cu as a reference, the concentration of Cd was accurately calculated. The results show that post-data filtering, the average relative error of the Cd decreases from 11% to 5%, indicating the effectiveness of data filtering in improving the accuracy of quantitative analysis. Moreover, the content of Si, Fe and other elements can be accurately calculated using this method. To further correct the calculation, the results for Cd was used to provide a more precise calculation. This approach is of great importance for the large-area in-situ heavy metals and trace elements detection in soil, as well as for rapid and accurate quantitative analysis.

关键词： laser-induced breakdown spectroscopy soil data filtering quantitative analysis multielement

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Simplified quantitative analysis method and its application in the insitu synthesized copper-based azide chips

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Defence Technology（防务技术） 2024年第2期32卷 309-316页

作者： Jie Ren Yunfeng Li Mingyu Li Xingyu Wu Jiabao Wang Qingxuan Zeng State Key Laboratory of Explosion and Technology Beijing Institute of TechnologyBeijing 100081China

Copper-based azide(Cu(N_(3))2 or CuN_(3),CA)chips synthesized by in-situ azide reaction and utilized in miniaturized explosive systems has become a hot research topic in recent years.However,the advantages of in-situ synthesis method,including small size and low dosage,bring about difficulties in quantitative analysis and differences in ignition capabilities of CA chips.The aim of present work is to develop a simplified quantitative analysis method for accurate and safe analysis of components in CA chips to evaluate and investigate the corresponding ignition ability.In this work,Cu(N_(3))2 and CuN_(3)components in CA chips were separated through dissolution and distillation by utilizing the difference in solubility and corresponding content was obtained by measuring N_(3)-concentration through spectrophotometry.The spectrophotometry method was optimized by studying influencing factors and the recovery rate of different separation methods was studied,ensuring the accuracy and reproducibility of test results.The optimized method is linear in range from 1.0-25.0 mg/L,with a correlation coefficient R^(2)=0.9998,which meets the requirements of CA chips with a milligram-level content test.Compared with the existing ICP method,component analysis results of CA chips obtained by spectrophotometry are closer to real component content in samples and have satisfactory accuracy.Moreover,as its application in miniaturized explosive systems,the ignition ability of CA chips with different component contents for direct ink writing CL-20 and the corresponding mechanism was studied.This study provided a basis and idea for the design and performance evaluation of CA chips in miniaturized explosive systems.

关键词： Copper-based azide chips Spectrophotometry Separation method quantitative analysis Ignition ability

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Incorporating empirical knowledge into data-driven variable selection for quantitative analysis of coal ash content by laser-induced breakdown spectroscopy

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Plasma Science and Technology 2024年第7期26卷 148-156页

作者：吕一涵宋惟然侯宗余王哲 State Key Laboratory of Power System Operation and Control International Joint Laboratory on Low Carbon Clean Energy InnovationDepartment of Energy and Power EngineeringTsinghua UniversityBeijing 100084People’s Republic of China School of Energy and Electrical Engineering Qinghai UniversityXining 810016People’s Republic of China Tsinghua University Shanxi Research Institute Clean EnergyTaiyuan 030032People’s Republic of China

Laser-induced breakdown spectroscopy(LIBS)has become a widely used atomic spectroscopic technique for rapid coal analysis.However,the vast amount of spectral information in LIBS contains signal uncertainty,which can affect its quantification performance.In this work,we propose a hybrid variable selection method to improve the performance of LIBS quantification.Important variables are first identified using Pearson's correlation coefficient,mutual information,least absolute shrinkage and selection operator(LASSO)and random forest,and then filtered and combined with empirical variables related to fingerprint elements of coal ash content.Subsequently,these variables are fed into a partial least squares regression(PLSR).Additionally,in some models,certain variables unrelated to ash content are removed manually to study the impact of variable deselection on model performance.The proposed hybrid strategy was tested on three LIBS datasets for quantitative analysis of coal ash content and compared with the corresponding data-driven baseline method.It is significantly better than the variable selection only method based on empirical knowledge and in most cases outperforms the baseline method.The results showed that on all three datasets the hybrid strategy for variable selection combining empirical knowledge and data-driven algorithms achieved the lowest root mean square error of prediction(RMSEP)values of 1.605,3.478 and 1.647,respectively,which were significantly lower than those obtained from multiple linear regression using only 12 empirical variables,which are 1.959,3.718 and 2.181,respectively.The LASSO-PLSR model with empirical support and 20 selected variables exhibited a significantly improved performance after variable deselection,with RMSEP values dropping from 1.635,3.962 and 1.647 to 1.483,3.086 and 1.567,respectively.Such results demonstrate that using empirical knowledge as a support for datadriven variable selection can be a viable approach to improve the accuracy and reliability of LIBS quantification.

关键词： laser-induced breakdown spectroscopy(LIBS) coal ash content quantitative analysis variable selection empirical knowledge partial least squares regression(PLSR)

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Comprehensive chemical profiling and quantitative analysis of ethnic Yi medicine Miao-Fu-Zhi-Tong granules using UHPLC-MS/MS

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Chinese Journal of Natural Medicines 2023年第3期21卷 214-225页

作者： LEI Xiaoying ZHANG Chen ZHAO Suqing CHENG Shuohan ZHOU Wenbin XU Jiapeng ZHAN Ping ZEPER Abliz School of Pharmacy Minzu University of ChinaBeijing 100081China Key Laboratory of Mass Spectrometry Imaging and Metabolomics Minzu University of ChinaNational Ethnic Affairs CommissionBeijing 100081China Key Laboratory of Ethnomedicine of Ministry of Education Minzu University of ChinaBeijing 100081China Traditional Chinese Medicine Hospital of Chuxiong Yi Autonomous Prefecture(Traditional Yi Medicine Hospital of Yunnan Province) Chuxiong 675000China

Developing analytical methods for the chemical components of natural medicines remains a challenge due to its diversity and complexity.Miao-Fu-Zhi-Tong(MFZT)granules,an ethnic Yi herbal prescription,comprises 10 herbs and has been clinically applied for gouty arthritis(GA)therapy.Herein,a series of chemical profiling strategies including in-house library matching,molecular networking and MS/MS fragmentation behavior validation based on ultra-high performance liquid chromatography-tandem mass spectrometry(UHPLC-MS/MS)were developed for qualitative analysis of MFZT granules.A total of 207 compounds were identified or characterized in which several rare guanidines were discovered and profiled into alkyl substituted or cyclic subtypes.Moreover,network pharmacology analysis indicated that MFZT’s anti-gout mechanism was mostly associated with the nuclear factor kappa-B(NF-κB)signaling,nucleotide oligomerization domain(NOD)-like signaling and rheumatoid arthritis pathways,along with the synergistic effect of 84 potential active compounds.In addition,a quantitative analytical method was developed to simultaneously determine the 29 potential effective components.Among them,berberine,pellodendrine,3-feruloylquinic acid,neoastilbin,isoacteoside and chlorogenic acid derivatives at higher concentrations were considered as the chemical markers for quality control.These findings provide a holistic chemical basis for MFZT granules and will support the development of effective analytical methods for the herbal formulas of natural medicines.

关键词： Natural medicines Miao-Fu-Zhi-Tong granules Chemical profiling quantitative analysis Network pharmacology

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Energy-dispersive X-ray Spectroscopy for the quantitative analysis of Pyrite Thin Specimens

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Journal of Wuhan University of Technology(Materials Science) 2023年第6期38卷 1304-1310页

作者： LUO Tingting GUO Yi DENG Zhao LIU Xiaoqing SUN Zhenya QI Yanyuan YANG Meijun Center for Materials Research and analysis Testing Wuhan University of Technology Wuhan 430070China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070Wuhan

To explore ways to improve the accuracy of quantitative analysis of samples in the micrometer to nanometer range of magnitudes,we adopted analytical transmission electron microscopy(AEM/EDS)for qualitative and quantitative analysis of pyrite materials.Additionally,the k factor of pyrite is calculated experimentally.To develop an appropriate non-standard quantitative analysis model for pyrite materials,the experimentally calculated k factor is compared with that estimated from the non-standard quantitative analytical model of the instrument software.The experimental findings demonstrate that the EDS attached to a TEM can be employed for precise quantitative analysis of micro-and nanoscale regions of pyrite materials.Furthermore,it serves as a reference for improving the results of the EDS quantitative analysis of other sulfides.

关键词： analytical transmission electron microscopy(AEM) energy dispersive X-ray spectroscopy(EDS) pyrite thin specimen quantitative analysis

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DecodeSTORM:A user-friendly ImageJ plug-in for quantitative data analysis in single-molecule localization microscopy

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Journal of Innovative Optical Health Sciences 2023年第6期16卷 77-89页

作者： Qihang Song Cheng Wu Jianming Huang Zhiwei Zhou Zhen-Li Huang Zhengxia Wang Key Laboratory of Biomedical Engineering of Hainan Province School of Biomedical Engineering Hainan University Haikou 570228P.R.China School of Computer Science and Technology Hainan University Haikou 570228P.R.China Wuhan National Laboratory for Optoelectronics Huazhong University of Science and Technology Wuhan 430074 P.R.China

quantitative data analysis in single-molecule localization microscopy(SMLM)is crucial for studying cellular functions at the biomolecular level.In the past decade,several quantitative methods were developed for analyzing SMLM data;however,imaging artifacts in SMLM experiments reduce the accuracy of these methods,and these methods were seldom designed as user-friendly tools.Researchers are now trying to overcome these di±culties by developing easyto-use SMLM data analysis software for certain image analysis tasks.But,this kind of software did not pay su±cient attention to the impact of imaging artifacts on the analysis accuracy,and usually contained only one type of analysis task.Therefore,users are still facing di±culties when they want to have the combined use of different types of analysis methods according to the characteristics of their data and their own needs.In this paper,we report an ImageJ plug-in called DecodeSTORM,which not only has a simple GUI for human–computer interaction,but also combines artifact correction with several quantitative analysis methods.DecodeSTORM includes format conversion,channel registration,artifact correction(drift correction and localization¯ltering),quantitative analysis(segmentation and clustering,spatial distribution statistics and colocalization)and visualization.Importantly,these data analysis methods can be combined freely,thus improving the accuracy of quantitative analysis and allowing users to have an optimal combination of methods.We believe DecodeSTORM is a user-friendly and powerful ImageJ plug-in,which provides an easy and accurate data analysis tool for adventurous biologists who are looking for new imaging tools for studying important questions in cell biology.

关键词： Single-molecule localization microscopy artifact correction quantitative analysis ImageJ plug-in DecodeSTORM

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Transparent characterization and quantitative analysis of broken gangue's 3D fabric under the bearing compression

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International Journal of Mining Science and Technology 2022年第2期32卷 335-345页

作者： Junmeng Li Yanli Huang Shenyang Ouyang Yachao Guo Huadong Gao Laiwei Wu Yibing Shi Lei Zhu State Key Laboratory of Coal Resources and Safe Mining School of MinesChina University of Mining&TechnologyXuzhou 221116China Key Laboratory of Deep Coal Resource Mining of Ministry of Education China University of Mining&TechnologyXuzhou 221116China College of Mining Engineering and Geology Xinjiang Institute of EngineeringUrumqi 830000China CT Room Xuzhou Central HospitalXuzhou 221009China

Broken gangue has been extensively used in rockfill dams,subgrade,embankment,foundation cushion and other engineering construction.The deformation characteristics of broken gangue under the bearing compression play a decisive role in the firmness,stability and safety of these structures(buildings),and the meso-fabric change of broken gangue under the bearing compression significantly affects its macro deformation.In this study,the transparent characterization and quantitative analysis of 3D fabric of broken gangue under the bearing compression were performed through CT scanning test,image processing and 3D reconstruction technology,and the influence mechanism of internal fabric of broken gangue on its macro deformation was revealed.The results show that:In the loading stage of 0–2 MPa,the sharp corners,thin edges on the blocks and the bar-shaped and blade-shaped blocks with poor regularity are broken first under the bearing compression;in the loading stage of 2–8 MPa,a large number of larger particles in the sample are crushed in the mode of fragmentation;in the loading stage of 8–10 MPa,the breakage degree of samples is relieved.The axial displacement of the block inside the sample occurs,as well as the lateral displacement of the block converging to the central axis of the sample.In the rapid deformation stage,the macro deformation of the broken gangue is mainly caused by the rearrangement and adjustment of the block structure and the breakage of the block;in the slow deformation stage,it is mainly caused by the breakage of the block;in the stable deformation stage,it is mainly caused by the optimization and adjustment of the bearing skeleton in the sample.

关键词： Bearing compression Broken gangue 3D fabric Transparent characterization quantitative analysis

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Qualitative and quantitative analysis ofβ-sitosterol marker in virgin camellia oil and virgin olive oil

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Food Quality and Safety 2023年第4期7卷 579-587页

作者：李阳吴旻谕翟量张辉沈立荣 National Engineering Laboratory of Intelligent Food Technology and Equipment Key Laboratory for Agro-Products Postharvest Handling of Ministry of AgricultureKey Laboratory for Agro-Products Nutritional Evaluation of Ministry of AgricultureZhejiang Key Laboratory for Agro-Food ProcessingFuli Institute of Food ScienceCollege of Biosystems Engineering and Food ScienceZhejiang UniversityHangzhouChina Innovation Center of Yangtze River Delta Zhejiang UniversityJiaxingChina

Camellia oil and olive oil with superior economic value are easily adulterated with other,cheaper oils.It is difficult to identify both oils by traditional methods because of their similar fatty acid profiles.In the present study,a novel method for qualitative and quantitative analysis ofβ-sitosterol using GC/MS and GC/FID was developed to identify camellia oil and olive oil.The method validation ofβ-sitosterol analysis showed good linearity and satisfactory values for recovery,accuracy,precision,and repeatability.The linear regression coefficient(R^(2))of the calibration curve was 0.9985.An acceptable limit of detection(0.36 mg/100 g)and limit of quantification(1.20 mg/100 g)were achieved.The spiked recoveries were 95.0%to 100.3%.The relative standard deviation(RSD)of within-day precision was less than 3.26%,and the RSD of retention times and peak areas for repeatability were within 0.03%and 1.08%,respectively.The contents ofβ-sitosterol in virgin camellia oil and virgin olive oil were in the range of 14.1–30.2 mg/100 g and 94.3–173.2 mg/100 g,respectively,indicating that theβ-sitosterol content in the former is seven times that in the latter,andβ-sitosterol could be a potential marker for the authentication and adulteration detection of both oils.

关键词： β-Sitosterol virgin camellia oil(VCO) virgin olive oil(VOO) qualitative analysis quantitative analysis

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Transient Characteristics and quantitative analysis of Electromotive Force for DFIG-based Wind Turbines during Grid Faults

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Chinese Journal of Electrical Engineering 2022年第2期8卷 3-12页

作者： Yumei Ma Donghai Zhu Xudong Zou Yong Kang Josep M.Guerrero Key Laboratory of Power Electronics and Energy Management for Ministry of Education of China Huazhong University of Science and TechnologyWuhan 430074China Department of Energy Technology Aalborg UniversityAalborg 9220Denmark

For doubly-fed induction generator(DFIG)-based wind turbines(WTs),various advanced control schemes have been proposed to achieve the low voltage ride through(LVRT)capability,whose parameters design is significantly reliant on the rotor electromotive force(EMF)of DFIG-based WTs.However,the influence of the rotor current on EMF is usually ignored in existing studies,which cannot fully reflect the transient characteristics of EMF.To tackle with this issue,this study presents a comprehensive and quantitative analysis of EMF during grid faults considering various control modes.First,the DFIG model under grid faults is established.Subsequently,the transient characteristics of EMF are analyzed under different control modes(that is,rotor open-circuit and connected to converter).Furthermore,the EMF transient eigenvolumes(that is,accessorial resistance item,transient decay time constant,and frequency offset)are quantitatively analyzed with the typical parameters of MW-level DFIG-based WT.The analysis results contribute to the design of the LVRT control scheme.Finally,the analysis is validated by the hardware-in-the-loop experiments.

关键词： Doubly-fed induction generator(DFIG) electromotive force(EMF) quantitative analysis transient characteristics wind turbines(WTs) grid faults

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quantitative analysis of the main components in ceramic raw materials based on the desktop LIBS analyzer

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Plasma Science and Technology 2022年第8期24卷 46-54页

作者：张鹏孙兰香于海斌曾鹏 State Key Laboratory of Robotics Shenyang Institute of AutomationChinese Academy of SciencesShenyang 110016People's Republic of China Key Laboratory of Networked Control Systems Chinese Academy of SciencesShenyang 110016People's Republic of China Institutes for Robotics and Intelligent Manufacturing Chinese Academy of SciencesShenyang 110016People's Republic of China

The concentrations of SiO,Al2O,KO,NaO,CaO,MgO,Fe2Oand TiO,and loss on ignition(L.O.I.) are the main inorganic components of geological samples.Concentrations of the eight oxides and L.O.I.are also the main indicators of concern in the production of building ceramics.quantitative analysis of the eight oxides and L.O.I.was performed using fiber-laserbased laser-induced breakdown spectroscopy(LIBS).A combination of continuous background deduction,full width at half maximum(FWHM) intensity integral and spectral sum normalization was proposed for data processing.After the data processing combined the continuous background deduction,FWHM intensity integral and spectral sum normalization,the mean absolute errors(MAEs) of the calibration of L.O.I.,SiO,Al2O,KO,NaO,CaO,MgO,Fe2Oand TiOwas reduced from 2.03%,12.06%,4.84%,1.10%,0.69%,0.31%,0.11%,0.20%and 0.10% to 1.80%,9.48%,2.12%,0.36%,0.58%,0.11%,0.08%,0.19% and 0.05%,respectively.This multivariate method was further introduced and discussed to improve the analysis performance.The MAEs of L.O.I.,SiO,Al2O,KO and NaO were further reduced to1.12%,2.07%,1.38%,0.35% and 0.43%,respectively.The results show that the overall prediction error can meet the requirements for the production of building ceramics.The LIBS desktop analyzer has great potential in detection applications on geological samples.

关键词： laser-induced breakdown spectroscopy fiber laser quantitative analysis matrix effects geological samples

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