应用近红外技术测定黄豆粕中水分、蛋白质和粗脂肪

应用近红外分析仪（NIR）快速测定黄豆粕中水分、蛋白质和粗脂肪的含量,通过光谱扫描统计分析,分别找出测量黄豆粕水分、蛋白质、粗脂肪的波长及校准常数值,经数理统计分析结果表明：近红外法与常规水分测定法经典凯氏定氮法、索氏浸提法所测定的结果呈密切的线性相关,检测结果令人满意。     

反相液相色谱中溶质保留参数间的定量关系研究

 比较了Snyder经验公式中的K0w 与S和溶质计量置换保留模型 (SDM R)中溶质保留参数Z(1mol溶剂化溶质被溶剂化固定相吸附时 ,在其接触表面处释放出溶剂或置换剂的总摩尔数 )与lgI(与 1mol溶质对固定相的亲和势有关的常数 )之间的定量关系。SDM R中的两个参数间不仅对同系物溶质可以有很好的线性关系 ,而且对非同系物溶质也有很好的线性关系。其线性关系的好坏主要取决于这两个参数数值范围的大小 ,与文献中报告的线性关系取决于是否单因素影响溶质的保留和完全由统计学规律决定的结论不同。     

傅里叶变换近红外光谱法同时定量分析水溶液中乙醇、果糖和葡萄糖

利用乙醇、果糖和葡萄糖在波数为14000-7500cm^-1范围内的吸收值,在近红外谱区用偏最小二乘法（PLS）对体系进行建模,并通过内部和外部样品校验确认最佳数据预处理方法。结果表明,乙醇在0.05-0.25L/L,果糖在0.01-0.05g/mL及葡萄糖在0.005-0.009g/mL的范围内外部校验模型较好的分别是在PLS中所用的一阶偏导（平滑点数是5）、二阶偏导（平滑点数是5）和直线消除法的数据预处理方法所建立的模型,其外部校验预测结果的相对误差在2%左右。此方法具有可同时测定不同样品,简便快速及成本低等优点。     

用于蛋白同时复性及纯化的制备型装置中流动相用量的优化研究

 在生物大分子的高效液相色谱分离中 ,由计量置换保留模型可得出生物大分子在色谱柱上的保留行为取决于流动相中置换剂的浓度的结论。据此提出了用于蛋白同时复性及纯化的制备型装置 (USRPP)中最小流动相用量的估算公式 ,并进一步得出在保持最小流动相用量不变的条件下 ,改变流动相流速和线性梯度时间几乎不影响制备型USRPP分离蛋白的分离度和复性效率的结论。该结论与实验结果一致。     

软件技术在近红外光谱定量分析中的应用

为了更好地运用化学计量学方法提高近红外光谱定量分析的质量,全面研究了相关算法技术与软件工具的应用。根据近红外光谱定量分析的一般流程,依次探讨了光谱数据预处理、异常样本检测、样本集划分、波长选择、模型建立及其参数优化的常用算法,并给出了其中各种主流算法的基本步骤;然后介绍了OMNIC、OPUS、Origin、The Unscrambler X和MATLAB等软件工具的功能特点和主要用途,可为相关技术研究和分析检测工作提供参考。     

The effect of high pressure on the ion pair equilibrium constant of alkali metal fluorides: A spectrophotometric study

Bromophenol blue indicator was used in UV-visible spectrophotometric measurements to study ion association constants of alkali metal fluorides. The equilibrium constants for the ion pair formation of the alkali metal fluorides were determined as a function of ionic strength at one atmosphere pressure and 25°C. The effect of pressure on these association constants was measured at a constant total ionic strength of 1.0 mol-kg^–1 over a pressure range of 1 to 2000 atmospheres at 25°C. The pressure dependences of the stoichiometric association constants of the alkali metal fluorides are given by: lnK _LiF ^* =0.77–2.47×10^–4P–2.12×10^–8P²; lnK _NaF ^* =0.53–1.08×10^–4P–1.66×10^–8P²; lnK _KF ^* =0.24–4.41×10^–5P–7.15×10^–8P²; lnK _RbF ^* =–0.17–8.65×10^–5P–4.51×10^–8P²; and lnK _CsF ^* = –0.37–1.14×10^–4P–6.82×10^–8P², where P is the pressure in atmospheres. The stoichiometric molar volume and compressibility changes for ion pair formation of the alkali metal fluorides were evaluated from the pressure dependence of K _MF ^* data. The thermodynamic association constants were also calculated making use of activity coefficient data from the Pitzer equations. The partial molal volume and compressibility changes for ion pair formation of each alkali metal fluoride are reported.     

基于角度度量法的混纺纤维定量检测

采用“基于角度度量的多变量回归方法”对维纶和腈纶混纺纤维各组分含量进行检测,并与直接用偏最小二乘法（PLS）对混和纤维的预测结果作对比。实验结果显示,PLS法对维纶和腈纶预测值与实际值的线性相关系数r均为0．9457,标准偏差为6．0906,均方根误差为6．9948。角度度量法对维纶预测值与实际值的线性相关系数r为0．9990,标准偏差为0．8929,均方根误差为2．1896;对腈纶预测值与实际值的线性相关系数r为0．9928,标准偏差为2．1896,均方根误差为3．9493。实验证明,角度度量法比PLS法更能准确表达定量关系,角度度量法可以显著降低分析操作对环境的要求,满足了近红外光谱在混纺纤维定量分析上的要求。     

Stacking‐Induced Diamagnetic/Paramagnetic Conversion of Imidazo[1,2‐a]pyridin‐2(3 H)‐one Derivatives: Near‐Infrared Absorption and Magnetic Properties in the Solid State

Herein, we present three imidazo[1,2‐a]pyridin‐2(3 H)‐one derivatives that are diamagnetic in solution, but paramagnetic in the solid state, possibly owing to a stacking‐induced formation of phenoxide‐type radicals. Notably, a larger bathochromic shift of the absorption (even up to the near‐ infrared region) of these three compounds was observed in the solid state than in solution, which was attributable to the ordered columnar stacking arrangements or their single‐electron character as radicals in the solid state. Interestingly, compared to that in solution, (E)‐3‐(pyridin‐4′‐ylmethylene)imidazo[1,2‐a]pyridine 2(3 H)‐one displayed a largely red‐shifted emission (centered at 660 nm, with tailing above 800 nm) in the solid state. A larger bathochromic shift (260 nm) of the emission is an indication of better order and tight stacking in the solid state, which is brought about by the rigid and polar acceptor. These three compounds also reveal different magnetic susceptibilities at 300 K, thus implying that they possess various columnar stacking structures. Most interestingly, these three radicals exhibit unusual ferromagnetic‐to‐antiferromagnetic phase transitions, which can be attributed to anisotropic contraction and non‐uniform slippage of the columnar stacking chains.     

用近红外光谱仪快速测定调和汽油中芳烃、烯烃的含量

介绍了带有CCD检测器的近红光普仪在调和汽油分析中的应用，并与标准测定方法测定的数据对比，验证了近红外光谱法测定汽油性质的可靠性，同时表明该方法具有分析速度快，重现性好等特点。     

Ca0.8-2x(YbxTb0.1Na0.1+x)2xWO4近红外下转换荧光粉水热合成及发光性质

一种在近红外光谱(NIR)区域高效的量子剪裁现象已在Ca0.8-2x(Ybx Tb0.1Na0.1+x)2x WO4(x=0～0.2)荧光粉中得到证实,该量子剪裁通过吸收紫外线光子发射近红外光子,能量传递包括两个协同过程,分别是WO42-基团到Yb3+离子和WO42-基团到Tb3+离子再到Yb3+离子,Yb3+离子的掺杂浓度对荧光粉在可见光和近红外光谱的发光,荧光寿命和量子效率的影响已进行了详细的研究。经计算,量子效率最大达到135.7%。铽与镱共掺钨酸钙的近红外量子剪裁,通过吸收太阳光谱的1个紫外光子到2个1 000 nm光子(2倍光子数增加)的下转化机制实现高效率硅太阳能电池的途径。