Emission Spectrometric Analysis of Fresh Waters with U-Shaped D.C. Arc with Aerosol Supply

Abstract

The application of a U-shaped d.c. arc with aerosol supply for analysis of fresh waters has been described. Limits of detection obtained with d.c. plasma compare well with those reported for ICP. A number of spectral lines and molecular bands were examined and the most suitable are selected to ensure the best limits of detection or wide dynamic ranges. Limits of detection in ng ml^?1, given in the parenthesis, following the element symbol, are: Al(0.9), B(0.6), Ba(0.2), Be(0.15), Ca(0.05), Cd(3.5), Co(1.1), Cr(0.2), Fe(2.4), Ga(0.5), Hg(9.0), K(0.3), Li(0.008), Mg(0.4), Mn(0.3), Mo(0.7), Na(0.04), Ni(2.0), P(45), Pb(12), Si(9.0), Sr(0.04), Zn(1.3).     

拉曼光谱的16种多环芳烃（PAHs）特征振动光谱辨识

借助密度泛函理论中B3LYP/6-311++G(d, p)方法对美国EPA优先控制污染物中的16种多环芳烃(PAHs)：萘、苊烯、苊、芴、菲、蒽、荧蒽、芘、苯并[a]蒽、稠二萘、苯并[b]荧蒽、苯并[k]荧蒽、苯并[a]芘、二苯并(a, h)蒽、二苯并[g, h, i]芘以及茚苯(1, 2, 3-cd)芘进行结构优化,并计算拉曼光谱振动频率和去偏振度,在此基础上辨识多环芳烃的拉曼特征光谱。研究显示,16种PAHs的拉曼振动主要分布在3个频区：200～1 000 cm-1（指纹区）、1 000～1 700和3 000～3 200 cm-1（基团频率区）,3个频区主要振动归属分别为环变形(ring def),碳碳伸缩(CCStr)、碳氢摇摆(CHw)及其耦合振动(CCStrCCw),碳氢伸缩(CHStr)。进一步分析显示,指纹区16种PAHs的去偏振度随苯环变形振动对称性增强而降低,在该频区去偏振度最小的频移处苯环呼吸振动的对称性最强,指纹区的峰强也在此处出现最大值。任意PAHs在指纹区的最强峰之间的波数差较大,在显微拉曼光谱的可分辨范围内,因而利用指纹区的去偏振度和最强峰可将16种PAHs逐一识别。烷烃、烯烃、炔烃、醇类和酚类、脂肪醚、芳基烷基醚、醛类、酮类、羧酸、酯类、胺类、腈类、酰胺类、酸酐、芳烃的振动频率和峰强分布不完全一致,利用PAHs与这几类物质拉曼频率和峰强分布的差异可以逐一排出干扰。     

SPME-GC-MS分析瀑布毛峰茶叶的赋香成分

采用顶空-固相微萃取法(SPME)从瀑布毛峰茶叶中提取挥发性成分,用气相色谱-质谱法(GC-MS)分析其组成。从一级和特级茶叶中分别鉴定了相对含量大于0.50%的化合物48个和41个,其中共同组分27个。一级瀑布毛峰茶叶的主要挥发性成分有壬醛(9.22%),芳樟醇(4.75%),牛儿醇(4.07%),(Z)-3-己烯-1-醇(3.53%),十一醛(3.16%),邻苯二甲酸二异丁酯(2.94%),十六烷(2.35%),己醛(2.00%),1-辛醇(1.97%),6-甲基-5-庚烯-2-酮(1.86%)。特级瀑布毛峰茶叶的主要挥发性成分有:壬醛(8.85%),1-辛烯-3-醇(6.37%),十一醛(4.81%),2,5,5-三甲基-1-己烯(2.84%),辛醛(2.73%),1-辛醇(2.63%),6-甲基-5-庚烯-2-酮(2.60%),芳樟醇(2.20%),1-戊醇(2.20%),己醛(2.16%)。两个等级的瀑布毛峰茶的主要挥发性成分大致相同,但各成分的含量存在一定差异。     

The absorption of sulfur dioxide in the terahertz range at temperatures of 300–1200 K

The rotational spectrum of the absorption of the main isotope of sulfur dioxide (³²S¹⁶O₂), which corresponds to the terahertz range of electromagnetic waves, namely 1–250 cm^?1 (0.1–10 THz), is studied. The consideration covers rotational transitions within all vibrational states whose Hamiltonian parameters are known from the literature: (000-000), (010-010), (100-100), (001-001), (020-020), (110-110), (011-011), (030-030), (120-120), (200-200), (002-002), (130-130), (103-103), (301-301), (101-101), (021-021), (210-210), (111-111), (201-201), (003-003), and (131-131). As a result, the absorption coefficient of ³²S¹⁶O₂ is calculated for a broad temperature range (300–1200 K) and the contribution of the rotational band of each vibrational state to the total absorption coefficient is evaluated.     

Principal eigenvector field segmentation for reproducible diffusion tensor tractography of white matter structures

The study was aimed to test the feasibility of utilizing an algorithmically determinable stable fiber mass (SFM) map obtained by an unsupervised principal eigenvector field segmentation (PEVFS) for automatic delineation of 18 white matter (WM) tracts: (1) corpus callosum (CC), (2) tapetum (TP), (3) inferior longitudinal fasciculus (ILF), (4) uncinate fasciculus (UNC), (5) inferior fronto-occipital fasciculus (IFO), (6) optic pathways (OP), (7) superior longitudinal fasciculus (SLF), (8) arcuate fasciculus (AF), (9) fornix (FX), (10) cingulum (CG), (11) anterior thalamic radiation (ATR), (12) superior thalamic radiation (STR), (13) posterior thalamic radiation (PTR), (14) corticospinal/corticopontine tract (CST/CPT), (15) medial lemniscus (ML), (16) superior cerebellar peduncle (SCP), (17) middle cerebellar peduncle (MCP) and (18) inferior cerebellar peduncle (ICP). Diffusion tensor imaging (DTI)-derived fractional anisotropy (FA) and the principal eigenvector field have been used to create the SFM consisting of a collection of linear voxel structures which are grouped together by color-coding them into seven natural classes to provide PEVFS signature segments which greatly facilitate the selection of regions of interest (ROIs) for fiber tractography using just a single mouse click, as compared with a manual drawing of ROIs in the classical approach. All the 18 fiber bundles have been successfully reconstructed, in all the subjects, using the single ROIs provided by the SFM approach, with their reproducibility characterized by the fact that the ROI selection is user independent. The essentially automatic PEVFS method is robust, efficient and compares favorably with the classical ROI methods for diffusion tensor tractography (DTT).     

High-Resolution Study of the (v(1) + 12v(2) + v(3) = 3) Polyad of Strongly Interacting Vibrational Bands of D(2)O

Analysis of the high-resolution Fourier transform spectra of the D(2)O first decade was carried out in the framework of the Hamiltonian model which took into account resonance interactions between the seven states, (300), (201), (102), (003), (220), (121), and (022). Assigned from the experimentally recorded spectrum transitions belonged to the four bands, 2nu(1) + nu(3), 3nu(3), nu(1) + 2nu(2) + nu(3), and 3nu(1), gave the possibility both of obtaining rotational, centrifugal distortion, and resonance interaction parameters of "appeared" states, (201), (003), (121), and (300), and of estimating from the fit band centers, rotational, and resonance interaction parameters of the three "dark" states, (220), (022), and (102). Copyright 2000 Academic Press.     

Determination of the Surface Facets of Gold Nanorods in Wet‐Coated Thin Films with Grazing‐Incidence Wide Angle X‐Ray Scattering

This work studies the surface facets of gold nanorods (AuNRs) in wet‐coated nanoparticle thin films with synchrotron‐light‐based grazing‐incidence wide angle X‐ray scattering (GIWAXS), which provides statistically relevant results on many nanoparticles. Air‐brush spraying deposits the monodisperse AuNRs into sparse monolayers where the long axis of rods is parallel to the substrate surface. It is found that the crystalline facets of individual AuNRs in the sparse monolayer are all in the same orientation, as indicated by narrow azimuthal widths of (200) reflections, over a macroscopic scale comparable to the substrate. This alignment is probably due to the rods' sitting on high‐index surface facets such as (520) and (250). A quantitative analysis of the angles between bulk facets and the surface facets leads to a “nested‐octagon” model for the cross sections of AuNRs: shell octagon with high‐index crystalline facets (520), (5‐20), (2‐50), (‐2‐50), (‐5‐20), (‐520), (‐250), and (250), and core octagon consisting of low‐index crystalline facets (100), (1‐10), (0‐10), (‐1‐10), (‐100), (‐110), (010), and (110).     

Effect of Metal Cation on Absorption and Fluorescence Spectra of Metal Complexes of 8-Hydroxyquinoline∗

8-Hydroxyquinoline complexes of Na(I), Ca(II), Mg(II), Zn(II), Mn(II), Cu(II), Al(III), In(III) and La(III) are synthesized. Photoluminescence and UV-vis absorption spectra of them are reported. Except complexes of Cu(II), and Mn(II), these complexes show photoluminescence. With the increase of polarization force of metal cation, their photoluminescence peaks reveal red-shift and two broad absorption bands in UV-vis absorption spectra appear split and red-shift.

     

Millimeter-Wave Spectroscopy of HCCCP in Excited Vibrational States

The rotational spectra of the unstable HCCCP molecule have been investigated in the millimeter-wave region for the main excited vibrational states which lie below 1000 cm(-1), namely nu(4) (C&bond;C stretch), nu(5) (HCC bend), nu(6) (CCC bend), nu(7) (CCP bend), 2nu(6), 2nu(7), 3nu(7), 4nu(7), nu(5) + nu(7), and nu(6) + nu(7). l-type resonance effects have been taken into account in the analysis of the spectra, so that the values of the anharmonicity constants x(L(66)), x(L(77)), x(L(57)), and x(L(67)) could be determined. The anharmonic interactions which couple the nu(4) state with nu(6) + nu(7), 2nu(6), and 4nu(7) have been also considered, yielding the unperturbed value of the alpha(4) vibration-rotation coupling constant. Copyright 2001 Academic Press.     

硒杂环-金属离子在乙醇溶液中的紫外吸收光谱

研究了不同分子结构的硒杂环化合物—金属离子在乙醇溶液中的紫外吸收光谱 ,硒杂环均为苤硒脑类化合物 (piazselenoles,简称Pis) :4 ,5 benzopiazselenole(BP) ;anthra[1,2 c][1,2 ,5 ]selenadiazol 6 ,11 dione(AS) ;piazselenole(PS) ;5 methyl piazselenole(MP) ;4 ,6 diBr piazselenole(DBP) ;4 ,4 ' dipiazselenole(DP)。结果表明 :Pis随分子共轭体系增大或共轭效应增强 ,紫外吸收波长λ呈现有规律地红移 ,摩尔吸光系数ε增大 ;Sn(Ⅳ ) ,Cd(Ⅱ ) ,Cr(Ⅲ ) ,Sb(Ⅲ ) ,Fe(Ⅲ ) ,Fe(Ⅱ )及Cu(Ⅱ ) BP≥ 1均使BP的紫外吸收增强 ,Zn(Ⅱ )的影响较小。Sn(Ⅳ ) ,Cr(Ⅲ )和Sb(Ⅲ )均可使Pis的短波位置的紫外吸收增强 ,使MP于 2 33nm处的峰形变钝。     

三个新的稳定硅表面及其家族领地

为了对稳定硅表面进行广泛的搜索,利用低能电子衍射(LEED)研究了13个散布在极射投影三角内各处的高指数硅表面:Si(10　4　13),(6　2　7),(8　4　11),(4　1　10),(2　1　5),(5　1　10),(5　2　10),(5　1　5),(5　1　6),(4　0　5),(12　4　19),(12　3　14)和(12　3　16).结果发现这些清洁的硅表面都不稳定,因为在被充分退火后,它们会彻底小面化成为分属一个或几个稳定表面的小面.提出了一套行之有效的方法,使小面化表面的复杂LEED图得以可靠地标定,进而确定了全部出现的稳定表面的指数.除已知的Si(15　3　23)外,还发现三个新的稳定表面,即Si(20　4　23),(3　1　4)和(3　1　7).同时也粗略地确定了它们的家族领地为了对稳定硅表面进行广泛的搜索,利用低能电子衍射(LEED)研究了13个散布在极射投影三角内各处的高指数硅表面:Si(10　4　13),(6　2　7),(8　4　11),(4　1　10),(2　1　5),(5　1　10),(5　2　10),(5　1　5),(5　1　6),(4　0　5),(12　4　19),(12　3　14)和(12　3　16).结果发现这些清洁的硅表面都不稳定,因为在被充分退火后,它们会彻底小面化成为分属一个或几个稳定表面的小面.提出了一套行之有效的方法,使小面化表面的复杂LEED图得以可靠地标定,进而确定了全部出现的稳定表面的指数.除已知的Si(15　3　23)外,还发现三个新的稳定表面,即Si(20　4　23),(3　1　4)和(3　1　7).同时也粗略地确定了它们的家族领地 关键词： 高指数表面 硅 铟 小面化     

14N chemical shifts and quadrupole coupling constants of inorganic nitrates

The isotropic chemical shift and the nuclear quadrupole coupling constant for (14)N were obtained for 14 inorganic nitrates by solid-state MAS NMR measurements at two different field strengths, 9.4 and 11.7 T. The compounds studied were polycrystalline powders of AgNO(3), Al(NO(3))(3), Ba(NO(3))(2), Ca(NO(3))(2), CsNO(3), KNO(3), LiNO(3), Mg(NO(3))(2), NaNO(3), Pb(NO(3))(2), RbNO(3), Sr(NO(3))(2), Th(NO(3))(4)center dot4H(2)O, and UO(2)(NO(3))(2)center dot3H(2)O. Even though the spectra show broadening due to (14)N quadrupole interactions, linewidths of a few hundred hertz and a good signal-to-noise ratio were achieved. From the position of the central peaks at the two fields, the chemical shifts and the nuclear quadrupole coupling constants were calculated. The chemical shifts for all compounds studied range from 282 to 342 ppm with respect to NH(4)Cl. The nuclear quadrupole coupling constants range from 429 kHz for AgNO(3) to 993 kHz for LiNO(3). These data are compared with those available in the literature.     

Use of Cerium (IV) in the Spectrophotometric and Spectrofluorimetric Determinations of Penicillins and Cephalosporins in Their Pharmaceutical Preparations

Spectrophotometric and spectrofluorimetric procedures for the quantitative determination of four penicillins [Amoxycillin (AMX), Bacampicillin (BAC), Piperacillin (PPN) and Sultamcillin (SULT)] and ten cephalosporins [Cefadroxil (CDL), Cefamandole nafate (MAN), Cefuroxime axetil or sodium (CFX), Cefaclor (CFCR), Ceftazidime (CZD), Ceftizoxime (CTIZ), Ceftriaxone (CTRX), Cefoperazone (CPZ), Cefixime (CXIM) and Cefpodoxime proxetil (CFPD)] are described. Both methods are based on the acidic oxidation of the antibiotics with cerium (IV) at elevated temperature. The effect of the reagent concentration, volume of the acid,and the heating temperature were studied to optimize the reaction conditions. Each antibiotic was determined by either measuring the absorbance difference at 317 nm or the cerous inherent fluorescence at 256 and 356 nm for excitation and emission wavelengths, respectively. The two procedures have been successfully applied to the assay of these antibiotics in their pharmaceutical dosage forms. The obtained results have been statistically compared with those obtained by the official methods.     

Electronic,optical, and mechanical properties of BN,AlN, and InN with zinc-blende structure under pressure

In this work, the electronic, optical, and mechanical properties of BN, AlN, and InN under the action of pressure are calculated. For each of these compounds, the energy band structure, band gaps(E~L_g, E~Γ_g, E~X_g), refractive index(n),dielectric constants(ε_∞, ε_0), elastic constants(C_11, C_12, C_44), and relevant parameters such as bulk(B_u), shear(S_h), and Young's(Y_0) moduli are studied, and other important parameters such as bond-stretching(α), bond-bending(β) force constant, internal-strain parameter(ζ), effective charges(e~*_T, Z~*), anisotropy factor(I_s), Poisson's ratio(P_o), Cauchy ratio(C_a), the ductility index(μ_D), and linear compressibility(C0_) are also calculated. The effects of pressure on all studied properties are investigated. Our results are in good agreement with the available experimental and theoretical data for BN,AlN, and InN.     

The Physical Tourist

I provide a tour of Edinburgh focusing on famous contributors to the history of physics and related sciences, using them as a way to write about particular parts of Edinburgh. I proceed chronologically, from the seventeenth century to the Scottish Enlightenment of the eighteenth century and on to the nineteenth and twentieth centuries. Among the notable individuals I discuss are John Napier (1550–1617), James Gregory (1638–1675), George Sinclair (ca. 1625–1696), Colin Maclaurin (1698–1746), Joseph Black (1728–1799), James Hutton (1726–1797), John James Waterston (1811–1883), William J. Macquorn Rankine (1820–1872), David Brewster (1781–1868), Peter Guthrie Tait (1831–1901), James Clerk Maxwell (1831–1879), Charles Piazzi Smyth (1819–1900), Charles Glover Barkla (1877–1944), Max Born (1882–1970), Edward Victor Appleton (1892–1965), Charles T.R. Wilson (1869–1959), and Peter Higgs (b. 1929).     

同步辐射X射线荧光法分析藏药材和藏药制剂中金属元素

同步辐射X射线荧光(SR-XRF)技术具有光强高、能量范围宽、信噪比高、检测限低、无损伤分析等特点,在元素分析中具有极为显著的优势。采用SR-XRF技术,对临床治疗肝胆疾病常用的藏药材(川西獐牙菜)及藏药制剂中的金属元素进行较为准确的定量半定量分析,以期揭示藏药中这些金属元素与其药效的关系。SR-XRF分析结果发现,藏药材川西獐牙菜中含有钾(K)、钙(Ca)、钛(Ti)、钒(V)、铬(Cr)、锰(Mn)、铁(Fe)、锌(Zn)、铅(Pb)共九种金属元素(含量均处于ppb或亚ppm级别),且不同来源样品间的元素组成具有明显的差异性。另外,发现研究的藏药复方制剂含有钾(K)、钙(Ca)、钛(Ti)、钒(V)、铬(Cr)、锰(Mn)、铁(Fe)、镍(Ni)、铜(Cu)、锌(Zn)、铷(Rb)、铅(Pb)、汞(Hg)、钴(Co)、镓(Ga)15种金属元素及一种非金属元素砷(As),各元素含量均在ppb至ppm级别,不同复方制剂中的元素组成具有显著性的差异。利用SR-XRF技术对常用藏药材和藏药制剂中元素进行了,初步揭示了传统藏药中微量金属元素与其生物学效应的关系,并发现该技术可用于藏药微量金属元素的直接、快速检测。     

现代仪器在泌尿系结石元素分析中的运用

对泌尿系结石所含元素进行准确的分析可为治疗尿石症和预防其复发提供重要的参考,文章综述了现代仪器分析技术在泌尿系结石元素分析中的运用及其研究进展,这些技术包括：X射线光电子能谱(XPS)、质子激发X射线发射光谱(PIXE)、能量分散X射线分析(EDX)、电子束探针微区分析(EPMA)、原子发射光谱(AES)、原子吸收光谱(AAS)、电感耦合高频等离子体发射光谱(ICP)、X射线荧光光谱(XRF)及离子选择性电极等。     

The impact of various drug ferrying additives on phase transitions behavior of Calcite,Vaterite and Aragonite

The study aimed to explore the influence of eleven excipients (in three groups) on the phase transition of CaCO3. The groups were; Group 1: Ca-TEG (CaCO3- Tetraethylene Glycol), Ca-PVP (Polyvinylpyrollidone), Ca-LUT (Lutrol Micro 127 MP), Ca-HPMC (Hydroxypropylmethyl Cellulose) and Ca-Blank, Group 2: Ca-G44/14 (Gelucire 44/14), Ca-CRH40 (Cremophor RH40), Ca-SHS (Solutol HS15), Ca-LAB (Labrasol) and Group 3: Ca-GE (Garlic extract), Ca-CAS (Casein), Ca-TCT (Transcutol). Group 1 confers the characteristics of only Calcite, while, Group 2, gave the highest mole fraction of Vaterite. Group 3 gave the highest mole fraction of Vaterite followed by Calcite/Aragonite. FESEM of Ca-CRH40 illustrated numerous parallel stacks of nano-hexagonal vaterite columns building the inner structure of bacillus type Vaterite, while that of Ca-TCT suggested the presence of sunflower shaped Vaterite particles and rhombohedral calcite. The % dissolution efficiency was found maximum for Ca-TEG (90.65%) followed by Ca-PVP (86.13%), Ca-HPMC (76.25%), Ca-LUT (52.12%) and CaBlank (22.96%).     

8—羟基喹啉金属螯合物的吸收光谱和发射光谱

测量了一系列８－羟基喹啉金属螯合物的吸收谱和发射谱，发现当喹啉螯合不同的金属阳离子，其各类光谱有不同程度的红移，本文经验地给出了８－羟基喹啉金属螯合物发射谱和吸收谱移动的规律并分析了金属离子影响光谱原因。     

近红外光谱的海水微塑料快速识别

光谱技术与机器学习算法结合快速识别微塑料, 为微塑料的现场检测提供了极大的技术支持,是一个得到极大关注的新领域。近红外光谱检测技术具有检测速度快、灵敏度高、不损坏样品,且可以在不对样品进行预处理的情况下直接检测等特点,在化学分析、质量检测等领域广泛应用。本文基于近红外光谱检测技术,研究比较了结合Support Vector Machine（SVM）和Extreme Gradient Boosting（XGBoost）两种机器学习分类算法,构建微塑料的高速有效识别分类模型。采用微型近红外光谱仪采集了20种常见的微塑料标准样品的光谱数据,为了防止过拟合,对每种样品多次采样,共收集了1 260个微塑料样本,每个样本包含512个数据点。利用XGBoost算法进行特征重要性排序,共提取了对识别准确率影响较大的65个数据点。分别采用SVM算法和XGBoost算法对数据降维后提取的65个数据点建立微塑料快速识别模型,并运用网格搜索（GridSearchCV）对XGBoost算法影响较大的超参数进行选取,确定n_estimators,learning_rate,min_child_weigh,max_depth,gamma的最佳超参数分别为700,0.07,1,1,0.0。为了提高模型的稳定性,识别速率和泛化能力,对模型采用10折交叉验证和混淆矩阵评估;研究结果表明,XGBoost模型对微塑料的识别准确率为97%,而SVM模型对微塑料的识别准确率为95%;XGBoost模型对微塑料识别的正确率优于SVM模型。综上所述,XGBoost模型微塑料识别整体性能优于SVM模型,为实际微塑料快速识别提供技术支撑。