Forensic classification of ballpoint pen inks using high performance liquid chromatography and infrared spectroscopy with principal components analysis and linear discriminant analysis

Several varieties of blue ballpoint pen inks were analyzed by high performance liquid chromatography (HPLC) and infrared spectroscopy (IR). The chromatographic data extracted at four wavelengths (254, 279, 370 and 400 nm) was analyzed individually and at a combination of these wavelengths by the soft independent modeling of class analogies (SIMCA) technique using principal components analysis (PCA) to estimate the separation between the pen samples. Linear discriminant analysis (LDA) measured the probability with which an observation could be assigned to a pen class. The best resolution was obtained by HPLC using data from all four wavelengths together, differentiating 96.4% pen pairs successfully using PCA and 97.9% pen samples by LDA. PCA separated 60.7% of the pen pairs and LDA provided a correct classification of 62.5% of the pens analyzed by IR. The results of this study indicate that HPLC coupled with chemometrics provided a better discrimination of ballpoint pen inks compared to IR. The need to develop a suitable IR method for analysing blue ballpoint pen inks has been emphasized and it is hoped that the development of such a method would indeed provide a valuable tool for the non-destructive analysis of blue ballpoint pen ink samples for forensic purposes.     

256元线阵PtSi SB-IRCCD热成像技术研究

本文简述了256元线阵PtSi肖特基势垒红外电荷耦合器件(以下简称SB-IRCCD)的基本工作原理,介绍了IRCCD热成像总体方案及该线阵图像传感器热成像系统的设计。系统设计采用了微机技术,利用Z80—CPU作为摄像机控制处理核心,配合专门的图像帧存贮器来进行图像处理,补偿器件均匀性,抑制固定图像噪声(FPN)及提高信噪比(S/N),降低最小可分辨温差。摄像机系统采用慢存快读的方式,实现显示标准化,与标准电视制式兼容,便于直接与标准视频记录,处理或分析设备接口。最后介绍模拟红外热成像实验情况。     

Electric field effects on roto-vibrational transitions of13CD3OH1

We used a Stark-Optoacoustic cell and hybrid waveguide resonators to perform an Infrared and Far Infrared Stark Spectroscopy study on some transitions of¹³CD₃OH. Different behaviours of the transitions in the presence of a d.c. electric field were observed. The Stark splittings of six FIR laser lines ranging from 34 to 136 MHz/kVcm^–1 were determined. The analysis of the behaviour of the IR and FIR transitions in the presence of the external electric fields gives important and exclusive information on the levels involved in the transitions.Work Supported by FAPESP, CNPq, FAEP - Brazil, and CNR - Italy.     

SRI-Net: Similarity retrieval-based inference network for light field salient object detection

The cutting-edge RGB saliency models are prone to fail for some complex scenes, while RGB-D saliency models are often affected by inaccurate depth maps. Fortunately, light field images can provide a sufficient spatial layout depiction of 3D scenes. Therefore, this paper focuses on salient object detection of light field images, where a Similarity Retrieval-based Inference Network (SRI-Net) is proposed. Due to various focus points, not all focal slices extracted from light field images are beneficial for salient object detection, thus, the key point of our model lies in that we attempt to select the most valuable focal slice, which can contribute more complementary information for the RGB image. Specifically, firstly, we design a focal slice retrieval module (FSRM) to choose an appropriate focal slice by measuring the foreground similarity between the focal slice and RGB image. Secondly, in order to combine the original RGB image and the selected focal slice, we design a U-shaped saliency inference module (SIM), where the two-stream encoder is used to extract multi-level features, and the decoder is employed to aggregate multi-level deep features. Extensive experiments are conducted on two widely used light field datasets, and the results firmly demonstrate the superiority and effectiveness of the proposed SRI-Net.     

On hydrogen-bonded complexes: the case of (HF)2

The hydrogen fluoride dimer (HF)₂ is the most completely characterized hydrogen bonded species incorporating a donor molecule and an acceptor molecule. We provide a summary of experimental and theoretical information pertinent to the fundamental and harmonic vibrational frequencies, equilibrium geometry and dissociation energiesD _e andD ₀ as well as a brief critical discussion including some new results on the potential function and current best estimates of experimental quantities.     

Chemical species produced in the reaction between ethanedial (glyoxal) and 5-amino-1,10-phenanthroline and their iron(II) complexes: preparation and some spectrometric studies

Chemical species obtained by reaction of 5-amino-1, 10-phenanthroline with ethanedial (glyoxal) are reported with regard to their preparation, chemical composition and spectrometric characterization (UV-visible, infrared and liquid secondary ion mass spectrometry). Products of the reaction are postulated to be a mixture of species with molecular weights of 339, 371,480 and 524 u. Chemical reactions leading to these products and possible structural formulas for each of these species are presented. The iron complexes of these ligands, because of their extremely low solubility in most solvents, find application as redox mediators when incorporated in carbon paste electrodes, particularly for sensing in continuous-flow systems.     

Simultaneous multichannel mass-specific detection for high-performance liquid chromatography using an array detector sector-field mass spectrometer

The use of a separation step, such as liquid chromatography, prior to inductively coupled plasma mass spectrometry (ICP–MS) has become a common tool for highly selective and sensitive analyses. This type of coupling has several benefits including the ability to perform speciation analysis or to remove isobaric interferences. Several limitations of conventional instruments result from the necessity to scan or pulse the mass spectrometer to obtain a complete mass spectrum. When the instrument is operated in such a non-continuous manner, duty cycle is reduced, resulting in poorer absolute limits of detection. Additionally, with scanning instruments, spectral skew can be introduced into the measurement, limiting quantitation accuracy. To address these shortcomings, a high-performance liquid chromatograph has been coupled to an ICP–MS capable of continuous sample introduction and simultaneous multimass detection. These features have been realized with a novel detector array, the focal plane camera. Instrument performance has been tested for both speciation analysis and for the elimination of isobaric interferences. Absolute limits of detection in the sub picogram to tens of picograms regime are obtainable, while the added mass dimension introduced by simultaneous detection dramatically increases chromatographic peak capacity.     

A vibrational CASSCF study of stretch-bend interactions and their influence on infrared intensities in the water molecule

Summary An extension of the multiconfigurational SCF approach for the resolution of the vibrational problem is presented; it follows the philosophy of the CASSCF method developed in Quantum Chemistry. The new method allows a more complete treatment of anharmonic mode couplings, converges much faster and gives a clearer physical insight of vibrational interactions. This is exemplified by the calculation of infrared transition moments in the H₂O and D₂O isotopomers of the water molecule. It is shown how this property varies with the quality of the wave function when vibrational resonances occur. A detailed analysis by means of this new VCASSCF method demonstrates the crucial importance of excited bending oscillators in the intensity of some pure stretching transitions.Boursier F.R.I.A.     

Normal coordinate analysis of MSiH3 moieties in transition metal complexes and comparison to results obtained for silyl halides

In order to examine the influence of the transition metal on the metal-silyl fragment MSiH₃ and the metal-silicon bond, polarized Raman spectra of the complexes (C₅R₅)(CO)₂FeSiH₃ R = H (Cp) (1a), Me (Cp^*) (1b)], (C₅H₅)(CO)(PPh₃)FeSiH₃ (1c), (C₅Me₅)(CO)₂RuSiH₃ (2), (C₅R₅)(CO)₂(PMc₃)MoSiH₃ [R = H (3a), Me (3b)], and (C₅R₅)(CO)₂(PMe₃)WSiH₃ [R = H(4a), Me (4b)] have been recorded. The spectral data have been evaluated and interpreted on the basis of a normal coordinate analysis of the MSiH₃ core and the derived force constants and potential energy distributions were compared to results obtained for analogous halogen derivatives in the series XSiH₃ [X = Br (5), I (6)].     

基于支持向量机的羰基化合物红外光谱研究

设计了一个4层分等级分类系统，通过支持向量机技术对羰基化合物的红外光谱成功地进行了信息分类和提取，并与人工神经网络进行比较，结果表明：支持向量机对羰基类化合物红外光谱分类效果优于人工神经网络；另外详细探讨了表征酰胺类化合物的特征光谱峰片段对识圳伯仲叔酰胺的影响，证明了酰胺的N-H伸缩振动峰对识别伯仲叔酰胺贡献最大，为构建红外光谱智能解析系统提供了定量依据。