RMSECV曲线筛选光谱波段算法

提出了一种利用偏最小二乘回归系数矩阵筛选光谱波段的算法。该算法利用偏最小二乘回归系数作为筛选光谱波长的依据,参考(root-mean-squares error of cross-validation,RMSECV)曲线,使初选波长数大大降低。在此基础上通过循环选择将无效信息光谱波长剔除,同时增强了所建模型的预测精确性。通过生产过程的Raman光谱数据验证,该算法比传统的利用回归系数筛选波长的算法更好地提高了模型的精确性,同时降低了模型的复杂程度,是一种高效实用的算法。     

The Marple algorithm for the autoregressive spectral estimates of the SMMW fourier transform spectroscopy data

The Marple algorthm for the autoregressive spectral estimates has been applied to the SMMW Fourier transform spectrum analysis. The experimental results have shown that this method yields AR spectra with three times higher resolution than the FFT method does. The improvements obtained from the Marple algorithm over the maximum entropy algorithm include higher resolution, less bias in the spectral peak frequency estimation and absence of observed spectral line splitting. The effects of the structure of the spectral lines and the noise on the resolution are discussed.Projects supported by National Natural Science Foundation of China     

Can we explain the coexistence of ferromagnetism and superconductivity based on two parameters model?

A possible explanation about the coexistence of ferromagnetism (FM) and superconductivity (SC) based on a two parameters mean field model in a two-dimensional system is discussed. The key feature of this model is that there are two independent parameters which are responsible for ferromagnetism and superconductivity, respectively. We point out that the coexisting FM and s-wave pairing SC state is energetically not favorable among all possible state. We generalize the two parameter model to include the coexistence of FM with p-wave SC. We find that the phase diagram is not consistent with what experimentally discovered in UGe₂.     

Orientation-dependent C60 electronic structures revealed by photoemission spectroscopy

We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited, respectively, on Ag (111) and (100) substrates, and similarly doped with potassium to half filling of the C60 lowest unoccupied molecular orbital. The Fermi surface symmetry, the bandwidth, and the curvature of the dispersion at Gamma point are different. Orientations of the C60 molecules on the two substrates are known to be the main structural difference between the two monolayers, and we present new band-structure calculations for some of these orientations. We conclude that orientations play a key role in the electronic structure of fullerides.     

2D—NMR研究5—氟脲嘧啶衍生物的结构

2D—NMR是近十年来出现的新技术,在有机分子结构的研究中起着重要作用.本文是用同核、异核化学位移相关二维谱、异核中继根干传递二维谱和异核远程偶合相关二维谱,对四个新的5—氟脲嘧啶衍生物进行了全面的研究,确定了它们的结构及~1H、~(13)C谱线归属.     

CDn体系DEPT谱线的理论研究

本文根据算符函数的幂级数展开,给出了描述高自旋弱耦合体系的积算符理论,并用来描述I_n S((1)/2)体系(其中I=1/2,1,…)的DEPT实验.给出I(1)_n S((1)/2)体系(例如CD_n)DEPT谱线的增益系数的普遍公式,并提出了用作图法得出谱线结构的方法.     

硝基芴酮与脂肪胺的光化夺氢反应的ESR研究

本文用自旋捕捉技术与ESR方法研究了五种硝基芴酮与五种不同的伯、仲、叔脂肪胺的光化夺氢反应中的活泼自由基。结果表明,当胺中有N上氢和α—C上氢时,优先形成N—中心自由基:仅当无N上氢时,才形成C—中心自由基。     

Yb∶YAG晶体的晶胞参量及Yb~(3+)分凝系数的研究

应用提拉法生长出不同Yb3+ 浓度的Yb3xY3( 1-x) Al5O12 晶体 Yb3+ 离子的分凝系数 1是 1 .0 8±0 .0 1 ,与Yb3+ 离子掺杂浓度无关 研究了Yb3xY3( 1-x) Al5O12 晶体的晶胞参量 ,推导出联系晶胞参量、密度与Yb3+ 离子掺杂浓度的关系方程式     

二氟甲烷分子3a1和2b2轨道的电子动量谱

借助电子动量谱学结合量子化学理论和其他方法可以给出轨道电子在整个空间的分布信息,由此给出电子运动的完备描述[1,2 ] .清华大学电子动量谱学实验室近几年已成功地对甲烷[3] 、异丁烷[4 ] 、环戊烷[5] 、二乙酰等[6 ] 分子的轨道电子动量分布进行了测量.我们利用第二代电子动量谱仪首次对CH2 F2 分子3a1和2b2 轨道的电子动量谱进行测量,并与理论计算结果作了比较.同时还计算了坐标空间和动量空间中电子在x - y平面的密度分布.电子动量谱学最基本的过程是(e ,2e)反应,即电子与靶粒子碰撞而发生的电离过程.而对于(e ,2e)反应,含有大量信…