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81.
82.
Jonathan A. Fine Anand A. Rajasekar Krupal P. Jethava Gaurav Chopra 《Chemical science》2020,11(18):4618
State-of-the-art identification of the functional groups present in an unknown chemical entity requires the expertise of a skilled spectroscopist to analyse and interpret Fourier transform infra-red (FTIR), mass spectroscopy (MS) and/or nuclear magnetic resonance (NMR) data. This process can be time-consuming and error-prone, especially for complex chemical entities that are poorly characterised in the literature, or inefficient to use with synthetic robots producing molecules at an accelerated rate. Herein, we introduce a fast, multi-label deep neural network for accurately identifying all the functional groups of unknown compounds using a combination of FTIR and MS spectra. We do not use any database, pre-established rules, procedures, or peak-matching methods. Our trained neural network reveals patterns typically used by human chemists to identify standard groups. Finally, we experimentally validated our neural network, trained on single compounds, to predict functional groups in compound mixtures. Our methodology showcases practical utility for future use in autonomous analytical detection.A new multi-label deep neural network architecture is used to combine Infrared and mass spectra, trained on single compounds to predict functional groups, and experimentally validated on complex mixtures. 相似文献
83.
LIU Zhen YANG Lin CHEN Bo CHEN Bin & CAO JianLin State Key Laboratory of Applied Optics Changchun Institute of Optics Fine Mechanics Physics Chinese Academy of Sciences Changchun China Graduate University of Chinese Academy of Sciences Beijing 《中国科学:物理学 力学 天文学(英文版)》2011,(3)
This paper first reviews an EUV normal incidence solar telescope that we have developed in our lab. The telescope is composed of four EUV telescopes and the operation wavelengths are 13.0 nm, 17.1 nm, 19.5 nm, and 30.4 nm. These four wavelengths, fundamental to the research of the solar activity and the atmosphere dynamics, are always chosen by the EUV normal incidence solar telescope. In the EUV region, almost all materials have strong absorption, so optics used in this region must be coated by the multila... 相似文献
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85.
Chetan Kumar Arya Swati Yadav Jonathan Fine Ana Casanal Gaurav Chopra Gurunath Ramanathan Kutti R. Vinothkumar Ramaswamy Subramanian 《Angewandte Chemie (International ed. in English)》2020,59(39):16961-16966
N,N‐dimethyl formamide (DMF) is an extensively used organic solvent but is also a potent pollutant. Certain bacterial species from genera such as Paracoccus, Pseudomonas, and Alcaligenes have evolved to use DMF as a sole carbon and nitrogen source for growth via degradation by a dimethylformamidase (DMFase). We show that DMFase from Paracoccus sp. strain DMF is a halophilic and thermostable enzyme comprising a multimeric complex of the α2β2 or (α2β2)2 type. One of the three domains of the large subunit and the small subunit are hitherto undescribed protein folds of unknown evolutionary origin. The active site consists of a mononuclear iron coordinated by two Tyr side‐chain phenolates and one carboxylate from Glu. The Fe3+ ion in the active site catalyzes the hydrolytic cleavage of the amide bond in DMF. Kinetic characterization reveals that the enzyme shows cooperativity between subunits, and mutagenesis and structural data provide clues to the catalytic mechanism. 相似文献
86.
A bifunctional heterogeneous catalyst containing two mutually incompatible acidic and basic sites,which exhibits cooperative catalytic behavior in the aldol condensation of acetone and various aldehydes,was synthesized by postgrafting of 1,5,7- triazabicyclo[4.4.0]dec-5-ene(TBD,a sterically hindered organic base) onto Al-MCM-41 molecular sieve. 相似文献
87.
因为光线量子力学方程的光线哈密顿算符不表示能量,而是具有可变折射率的物理意义,因此应用光线量子论讨论波导中光场能量分布是一个有待研究的问题.本文借鉴量子力学几率密度和几率密度矢量概念推导出光场能量分布的普遍性公式,并证明流线结构的光场中守恒定律的成立. 相似文献
88.
采用微微秒激光作激发源的时间相关单光子计数系统测量了血卟啉衍生物的肿瘤定位组分(TLF)在缓冲液中不同阳离子表面活性剂浓度下的荧光衰减波形I(t)和时间分辨光谱I(λ,t). 相似文献
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90.
温度涨落和波长偏离对衍射透镜性能的影响 总被引:1,自引:1,他引:0
根据菲涅耳衍射透镜的特点,阐明了温度色散和波长色散的概念,并建立了相应的数学表达式,给出了衍射效率与温度和波长的关系式,在此基础上做了较为全面系统的理论和数值分析,评估了温度场发生变化以及使用波长和设计波长发生偏离对衍射透镜性能的影响程度.结果表明:波长偏离对衍射透镜性能的影响要比温度涨落明显得多,其中,波长色散具有非线性特征. 相似文献