GP Algorithm-Based Fourier Transform Infrared Spectrum Trend Term Removal Model

Trend term removal is a key step in Fourier transform infrared spectroscopy(FTIR)data pre-processing.The most commonly used least squares(LS)method,although satisfying the real-time requirement,has many problems such as highly correlated initial values of the expression parameters,the need to pre-estimate the trend term shape,and poor fitting accuracy at low signal-to-noise ratios.In order to achieve real-time and robust trend term removal,a new trend term removal method using genetic programming(GP)in symbolic regression is constructed in this paper,and the FTIR simulation interference results and experimental measurement data for common volatile organic compounds(VOCs)gases are analyzed.The results show that the genetic programming algorithm can both reduce the initial value requirement and greatly improve the trend term accuracy by 20%-30% in three evaluation indicators,which is suitable for gas FTIR detection in complex scenarios.

Electronic structure and infrared spectrum of a W_n C^(0,±) (n = 1-6) cluster

WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn＋1 clusters. The natural bond orbital （NBO） charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0＇± （n= 2-6） clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0＇± （n= 1-6） clusters are also discussed.

Assessment of portable FTIR and Raman spectroscopy for the detection of 2,3-dimethyl-2,3-dinitrobutane(DMDNB)in plastic explosives

The Marplex Convention was established to prevent the manufacture of unmarked plastic explosives and stipulates that a volatile detection agent must be added at the time of manufacture.However,to-date,laboratory testing remains the internationally accepted practice for identifying and quantifying the taggants stipulated in the Convention.In this project,portable FTIR and Raman instruments were tested for their ability to detect 2,3-dimethyl-2,3-dinitrobutane(DMDNB),the chemical marker incorporated in plastic explosives that are manufactured within Australia.While both FTIR and Raman instruments detected solid DMDNB(98%purity),field analysis of plastic explosives at an Australian Defence establishment showed that both FTIR and Raman spectra were matched the relevant explosive(RDX or PETN),rather than the DMDNB taggant.For all three plastic explosives tested,the concentration of DMDNB was measured by SPME-GC-MS to be between 1.8 and 2%,greater than the minimum 1%concentration stipulated by the Marplex Convention.Additional testing with a plastic explosive analogue confirmed that the minor absorption peaks that would characterize low concentrations of DMDNB were masked by absorption bands from other compounds within the solid.Thus,while both FTIR and Raman spectroscopy are suitable for detection of plastic explosives,neither rely on the presence of DMDNB for detection.It is likely that similar results would be found for other taggants stipulated by the Marplex Convention,given they are also present in concentrations less than 1%.

MODIFICATION OF ABSORPTION SPECTRUM OF GaAs/AlGaAs QUANTUM WELL INFRARED PHOTODETECTOR BY POSTGROWTH ADJUSTMENT

Quantum well intermixing techniques modify the geometric shape of quantum wells to allow postgrowth adjustments.The tuning effect on the optical response property of a GaAs/AlGaAs quantum well infrared photodetector(QWIP) induced by the interdifussion of Al atoms was studied theoretically.By assuming an improvement of the heterointerface quality and an enhanced Al interdiffusion caused by postgrowth intermixings,the photoluminescence spectrum shows a blue-shifted,narrower and enhanced photoluminescence peak.The infrared optical absorption spectrum also shows the expected redshift of the response wavelength.However,the variation in the absorption peak intensity depends on the boundary conditions of the photo generated carriers.For high-quality QWIP samples,the mean free path of photocarriers is long so that the photocarriers are largely coherent when they transport across quantum wells.In this case,the enhanced Al interdiffusion can significantly degrade the infrared absorption property of the QWIP.Special effects are therefore needed to maintain and/or improve the optical properties of the QWIP device during postgrowth treatments.

Evaluation of Expression Recognition Function in Autism Spectrum Disorder Using Near-Infrared Spectroscopy

One of the characteristics of Autism Spectrum Disorder (ASD) is social disorder. The specificity of facial and expression recognition for people with ASD is gathering attention as a factor of this social disorder. The study examined the hemodynamic activities in the prefrontal cortex using near-infrared spectroscopy (NIRS) when a person with ASD performed an expression recognition task. The subjects were twenty males (18 - 22 years old) with ASD and without intellectual disabilities. Forty-five healthy males matched for age and sex were included as a control group. In both groups, the degree of autistic tendencies was evaluated using the Autism-Spectrum Quotient (AQ). Using eight standard emotional expressions of Japanese people, two expression recognition tasks were set. An NIRS was used to measure the prefrontal cortex blood mobilization during the expression-processing process. The AQ was significantly higher in the ASD group, while the rate of overall correct expression response was significantly lower (p &rho;= &minus;0.40 p < 0.001). In the automatic expression-processing task, no activation in the prefrontal cortex was found in either the ASD or the control group. In the conscious expression-processing task, the activation of the left and right lateral prefrontal cortex was weaker in the ASD group compared to the control group. Unlike in the control group, a mild activation of posterior prefrontal cortex was found in the ASD group. The expression-processing process of the ASD group was found to be different from that of the control group. NIRS was effective in detecting a brain function disorder in people with ASD during an expression-processing process.

Detection of Chlorpyrifos Residues in Akesu Red Fuji Apple based on Near Infrared Spectrum

[Objective] The paper was to explore a method for detecting chlorpyrifos residues in red Fuji apple. [Method] The original spectral data of apple samples sprayed with different volume fractions of chlorpyrifos were collected using near infrared spectrometer at the band of 4 000-10 000 cm^（-1）. The original spectra were pre-treated by a variety of methods, and partial least squares（PLS） model was established for predictive analysis. [Result] Near infrared spectrum showed sensitivity to apple samples sprayed with different volume fractions of chlorpyrifos, but had low precision on pesticide-free samples. Data of blank control group were further eliminated for modeling prediction. The results showed that the results were the best when pre-treated with first derivative（FD）： R=0.987 9; the square error of prediction（SEP） was 0.173 6; the root-mean-square error of cross-validation（RMSECV） was 0.120 5; and the precision was 0.923 4. [Conclusion] Near infrared spectrum can better predict chlorpyrifos residue, providing a new method for detecting chlorpyrifos residues in Akesu red Fuji apple.

模块化FTIR测定FCV用氢气痕量杂质

设计构建了用于质子交换膜燃料电池汽车(FCV)氢气痕量杂质的模块化FTIR分析表征平台,开发了适用于氢气痕量杂质的分析方法,无需处理一次进样,能够同时快速测定HCOOH、CO、CO_(2)、NH_(3)、H_(2)O、CH_(4)、C_(2)H_(4)、C_(2)H_(6)、HCHO等多种痕量级别杂质。考察了各含氢杂质分析的影响因素,精选了杂质物种定性区域,优化了定量方法,提出了实用性强的定量检出限,在降低了背景气和空白气纯度的要求也能确保限值浓度准确测定。九种杂质的计算方法检出限达到ASTM D7653-18参考值,其定量限也均低于ISO 14687:2019相应的限值,定量线性范围约2个数量级,相关系数均大于0.999,准确度和精密度均不高于10%,通过ISO 21087:2019规定的方法适用性验证规则,满足ISO 14687:19相应的质控标准。根据不同场景需求,样品模块、气体净化控制模块、配气模块、红外分析模块和尾气处理模块可以有机结合并具有良好的实用性和扩展性,尾气处理后氢气浓度可降至100μmol·mol^(-1)以下排放,满足安全绿色环保的要求。与实验室其他参考方法测定值有较好的一致性,并已在FCV氢气工业生产样品质量检测中得到应用,它将从实验室离线方法逐步发展成为适用于工业不同场景的在线方法,这对燃料级氢气品质体系的建立、纯化技术的推广应用及燃料电池催化剂新材料开发均具有意义。

ATR-FTIR方法判断PA6/PA66共混物中两组分相对含量

尼龙(PA)66与PA6都是应用极其广泛的工程塑料,在面对不同的性能要求、加工要求、成本要求时往往会将PA6与PA66共混后使用。共混后的材料后续的回收改性有一定困难,需要找到一个相对简便的方法快速对PA共混物中的共混比例进行分析。采用衰减全反射傅里叶变换红外光谱(ATR-FTIR)分析了不同比例PA6/PA66共混物的峰位与峰形的差异。试验结果表明,不同比例共混物的红外光谱图在1300~4000 cm^(-1)范围内的峰位和峰形与共混物共混比例相关性不大,而在1169~1180 cm^(-1)处吸收峰峰位置随共混比例变化相关性较大,可作为成分分析判据。将1169~1180 cm^(-1)处吸收峰峰位置和共混物中PA6含量进行作图拟合,拟合结果发现,峰位随着PA6含量增加的变化相关性函数一开始变化程度平缓,在1172 cm^(-1)到1178 cm^(-1)位置处发生突变,后续变化又变小,相关系数达0.98076。后续用预处理试样进行测试,发现测试与实际共混比例相差在5%左右,可作为半定量分析。使用该方法可快速对未知PA6/PA66共混物样品进行红外光谱分析确定PA6和PA66的相对比例。

Preparation of Ultrafine SiO2 Powder from Rice Husk and Properties of Its Infrared Spectrum

This paper discussed impact of temperature on the size distribution in preparing ultrafine silica from rice husk.The samples prepared were analyzed with infrared spectrum,and the relation between the particle size and intensity of characteristic absorption peak of IR at center around 1 100 cm-1 was disscussed with the baseline method.Results show that when the temperature is 650 ℃ and roasting time is 11 h,at optimal reaction conditions,the size distribution of the ultrafine silica powder prepared is relatively concentrated,and the average particle size is 199.5 nm.Moreover,the characteristic absorption band of IR is broadening gradually along with particle size decreasing.

Signature of symmetry of laterally coupled quantum dots in far-infrared spectrum

We study the effect of structure asymmetry on the energy spectrum and the far-infrared spectrum （FIR） of a lateral coupled quantum dot. The calculated spectrum shows that the parity break of coupled quantum dot results in more coherent superpositions in the low-lying states and exhibits unique anti-crossing in the two-electron FIR spectrum modulated by a magnetic field. We also find that the Coulomb correlation effect can make the FIR spectrum of coupled quantum dot without strict parity deviate greatly from Kohn theorem, which is just contrary to the symmetric case. Our results therefore suggest that FIR spectrum may be used to determine the symmetry of coupled quantum dot and to evaluate the degree of Coulomb interaction.

Classification and spectrum optimization method of grease based on infrared spectrum

The infrared(IR)absorption spectral data of 63 kinds of lubricating greases containing six different types of thickeners were obtained using the IR spectroscopy.The Kohonen neural network algorithm was used to identify the type of the lubricating grease.The results show that this machine learning method can effectively eliminate the interference fringes in the IR spectrum,and complete the feature selection and dimensionality reduction of the high-dimensional spectral data.The 63 kinds of greases exhibit spatial clustering under certain IR spectrum recognition spectral bands,which are linked to characteristic peaks of lubricating greases and improve the recognition accuracy of these greases.The model achieved recognition accuracy of 100.00%,96.08%,94.87%,100.00%,and 87.50%for polyurea grease,calcium sulfonate composite grease,aluminum(Al)-based grease,bentonite grease,and lithium-based grease,respectively.Based on the different IR absorption spectrum bands produced by each kind of lubricating grease,the three-dimensional spatial distribution map of the lubricating grease drawn also verifies the accuracy of classification while recognizing the accuracy.This paper demonstrates fast recognition speed and high accuracy,proving that the Kohonen neural network algorithm has an efficient recognition ability for identifying the types of the lubricating grease.

Retrieval algorithm of quantitative analysis of passive Fourier transform infrared (FTRD) remote sensing measurements of chemical gas cloud from measuring the transmissivity by passive remote Fourier transform infrared

Passive Fourier transform infrared （FTIR） remote sensing measurement of chemical gas cloud is a vital technology. It takes an important part in many fields for the detection of released gases. The principle of concentration measurement is based on the Beer-Lambert law. Unlike the active measurement, for the passive remote sensing, in most cases, the difference between the temperature of the gas cloud and the brightness temperature of the background is usually a few kelvins. The gas cloud emission is almost equal to the background emission, thereby the emission of the gas cloud cannot be ignored. The concentration retrieval algorithm is quite different from the active measurement. In this paper, the concentration retrieval algorithm for the passive FTIR remote measurement of gas cloud is presented in detail, which involves radiative transfer model, radiometric calibration, absorption coefficient calculation, et al. The background spectrum has a broad feature, which is a slowly varying function of frequency. In this paper, the background spectrum is fitted with a polynomial by using the Levenberg-Marquardt method which is a kind of nonlinear least squares fitting algorithm. No background spectra are required. Thus, this method allows mobile, real-time and fast measurements of gas clouds.

Crystal microstructure, infrared absorption, and microwave electromagnetic properties of (La_(1-x)Dy_x)_(2/3)Sr_(1/3)MnO_3

The manganite perovskite polycrystal samples of （La1-xDyx）2/3Sr1/3MnO3 （x = 0, 0.1, 0.2, 0.35, and 0.5） doped with Dy were prepared by solid state reaction in atmosphere to measure their X-ray diffraction （XRD） patterns, scanning electric microscope （SEM） images, infrared absorption spectra, and microwave electromagnetic properties. The displacement of the XRD peaks of the samples was found, and the 2θ increases from 0.05o to 0.5o. The grains of undoped La2/3Sr1/3MnO3 not only have the greatest size, but also the most regular shape. The size of the grains decreases as the Dy doping content increases from 0 to 0.5. The infrared absorption spectra of all samples were measured at room temperature. An absorption peak corresponding to the stretching vibration mode of Mn-O bonds appears within the range of 591-629 cm-1. The absorption peak shifts from a higher frequency to a lower one with the decrease of the average ionic radius of A-site. The frequency de- pendence of microwave-absorbing properties, imaginary components of the complex magnetic permeability μ＂ and dielectric permeability ε＂ for all samples was measured at room temperature from 8 to 13 GHz. The results show that the loss of microwave absorption can be attrib- uted to both the magnetic and electric losses. The increase of Dy content not only enhances the microwave absorption but also causes the displacement of the absorption peaks.

EXPERIMENTAL STUDY ON THE INFRARED RADIATION CHARACTERISTICS FROM HOT JET

An experimental study on infrared radiation from the hot jet by means of model test is presented. The infrared detection system of the universal infrared instruments. the testing method and experimental results of infrared radiation from the hot jet are introduced. The space distribution of infaed radiant energy. the spectrum of infrared radiation from the hot jet. the distribution of the radiant energy of the hot jet against the wavebands and the characteristic difference of the hot jet radiaton between the 2-D jet tube and the circular jet tube are obtained. It is indicated that the testing system and the method are valid and the results are in accord with the theoretical analysis.

Inspections of Mobile Phone Microwaves Effects on Proteins Secondary Structure by Means of Fourier Transform Infrared Spectroscopy

In this study the effects of microwaves on the secondary structure of three typical proteins have been investigated. A set of samples of lysozyme, bovine serum albumin and myoglobin in D2O solutions were exposed for 8 hours to mobile phone microwaves at 900 MHz at a magnetic field intensity around 16 mA/m. The relative effects on the secondary structure of the proteins were studied by means of Fourier Transform Infrared Spectroscopy. An increase of the amide I band intensity in the secondary structure of the proteins was observed after the microwaves exposure. Furthermore, a weak shift of the amide I mode of bovine serum albumin and a heavier shift of the amide I of myoglobin occurred after the exposure. In addition, a clear increasing of the β-sheet components with respect to the α-helix content was observed in the spectra of bovine serum albumin and myoglobin after the exposure, suggesting the hypothesis of the formation of aggregates.

The role of fluid polarity in the swelling of sodium-montmorillonite clay:A molecular dynamics and Fourier transform infrared spectroscopy study

Swelling clays are found extensively in various parts of the world, and sodium-montmorillonite(NaMMT) is the main constituent of an expansive clay mineral. In this work, the swelling behavior of NaMMT clay with a wide range of organic fluids, high polar through low polar fluids, is studied using a combination of Fourier transform infrared(FTIR) technique and molecular dynamics(MD) simulations.The construction of the representative clayefluid models is carried out, and the nature of nonbonded interactions between clay and fluids is studied using MD. Our FTIR and MD simulations results suggest the significant nonbonded interactions between Na-MMT clay and polar fluids, such as formamide and water. The nonbonded interactions of Na-MMT with methanol and acetone are significantly less than those in Na-MMT with polar fluids. The interactions of the fluids with various entities of the clay such as Sie O, Fee OH, Mge OH, and Ale OH captured via the spectroscopy experiments and modeling provide a finer understanding of the interactions and their contributions to swelling. The MD simulations are able to capture the band shifts observed in the spectra obtained in the spectroscopy experiments. This work also captures the conformations of interlayer sodium ions with formamide, water, methanol, and acetone during swelling. These nonbonded interactions provide insight into the molecular mechanism that the polarity of fluids plays an important role in the initiation of interlayer swelling, alteration in the orientations, and evolution of microstructure of swelling clays at the molecular scale.

Infrared Spectroscopic and Theoretical Studies on Cobalt(Ⅱ) Complex of Maleinitriledithiolate and 4, 4′-Dimethyl-2, 2′-bipyridine

The complete experimental IR spectra and vibrational analysis of the title complex Co(mnt)(dmbpy) were reported in this paper. The results show that the complex molecule has a planar geometry belonging to point group C 2v and ground electronic state with spin quartet. A new method for analyzing vibrational spectra of complicated molecule is established. The essential of this method is to point out main fixed points and pivotal vibrational units in assignment for each fundamental band. Two new symbols η (heaving along the specified direction) and M (midpoint of a bond or unit) were defined for describing the vibrational modes accurately.

Modeling co-seismic thermal infrared brightness anomalies in petroliferous basins surrounding the North and East of the Qinghai–Tibet Plateau

Co-seismic gas leakage usually occurs on the edge of seismic faults in petroliferous basins,and it may have an impact on the local environment,such as the greenhouse effect,which can cause thermal infrared brightness anomalies.Using wavelet transform and power spectrum estimation methods,we processed brightness temperature data from the Chinese geostationary meteorological satellite FY-C/E.We report similarities between the co-seismic thermal infrared brightness(CTIB)anomalies before,during and after earthquakes that occurred at the edges of the Sichuan,Tarim,Qaidam,and Junggar basins surrounding the North and East of the Qinghai–Tibet Plateau in western China.Additionally,in each petroliferous basin,the area of a single CTIB anomaly accounted for 50%to 100%of the basin area,and the spatial distribution similarities in the CTIB anomalies existed before,during and after these earthquakes.To better interpret the similarities,we developed a basin warming effect model based on geological structures and topography.The model suggests that in a petroliferous basin with a subsurface gas reservoir,gas leakage could strengthen with the increasing stress before,during,and even after an earthquake.The accumulation of these gases,such as the greenhouse gases CH4 and CO2,results in the CTIB anomalies.In addition,we conclude that the CTIB anomalies are strengthened by the high mountains(altitude^5000 m)around the basins and the basins’independent climatic conditions.This work provides a new perspective from which to understand the CTIB anomalies in petroliferous basins surrounding the North and East of the Qinghai–Tibet Plateau.

Nanosecond-time-resolved infrared spectroscopic study of fast relaxation kinetics of protein folding by means of laser-induced temperature-jump

Elucidating the initial kinetics of folding pathways is critical to the understanding of the protein folding mechanism. Transient infrared spectroscopy has proved a powerful tool to probe the folding kinetics. Herein we report the construction of a nanosecond laser-induced temperature-jump （T-jump） technique coupled to a nanosecond timeresolved transient mid-infrared （mid-IR） spectrometer system capable of investigating the protein folding kinetics with a temporal resolution of 50 ns after deconvolution of the instrumental response function. The mid-IR source is a liquid N2 cooled CO laser covering a spectral range of 5.0μm （2000 cm^-1）-6.5μm （1540 cm^-1）. The heating pulse was generated by a high pressure H2 Raman shifter at wavelength of 1.9μm. The maximum temperature-jump could reach as high as 26±1℃. The fast folding/unfolding dynamics of cytochrome C was investigated by the constructed system, providing an example.