目的应用近红外光谱(near-infrared reflectance spectroscopy,NIRS)与中红外光谱(mid-infrared reflectance spectroscopy,MIRS)技术,对热毒宁注射液(Reduning Injection,RI)制剂过程的投料和二次热处理工序中6种质控指标进行快速检测...目的应用近红外光谱(near-infrared reflectance spectroscopy,NIRS)与中红外光谱(mid-infrared reflectance spectroscopy,MIRS)技术,对热毒宁注射液(Reduning Injection,RI)制剂过程的投料和二次热处理工序中6种质控指标进行快速检测,提高制剂过程的质量控制水平。方法利用NIRS透射技术与MIRS衰减全反射技术,结合偏最小二乘法(partial least squares,PLS),经过光谱预处理方法的优选以及波段筛选,分别建立绿原酸、新绿原酸、隐绿原酸、栀子苷、断氧化马钱子苷和固含量的快速预测模型,以校正集相关系数(rcal)、验证集相关系数(rpre)、校正均方根误差(root mean square error of calibration,RMSEC)、交叉验证均方根误差(root mean square error of cross validation,RMSECV)、预测相对误差(relative standard error of prediction,RSEP)为评价指标,评价模型性能。结果NIRS预测模型的6个质控指标的RMSEC和RMSECV均小于0.3,RSEP小于4.0%;MIRS预测模型的6个质控指标的RMSEC和RMSECV均小于0.4,RSEP均小于5.0%,建立的PLS模型具有模型性能好、预测精度高的优点。结论NIRS及MIRS分析技术,均可用于RI投料和二次热处理工序中6种质控指标的快速检测,模型RSEP在5%以内,方法操作简单,结果可靠。展开更多
The coordination compounds of PdII, PtII, RhIII and IrIII metal ions with a Schiff base ligand (L) i.e. 2,6- diacetylpyridine bis(thiosemicarbazone) have been synthesized and characterized by elemental analyses, molar...The coordination compounds of PdII, PtII, RhIII and IrIII metal ions with a Schiff base ligand (L) i.e. 2,6- diacetylpyridine bis(thiosemicarbazone) have been synthesized and characterized by elemental analyses, molar conductance, magnetic susceptibility measurements, IR, NMR and electronic spectral studies. On the basis of molar conductance and elemental analyses the complexes were found to have composition [M(L)]Cl2 and [M’(L)Cl]Cl2, where M = Pd(II), Pt(II) and M’ = Rh(III), Ir(III). The spectral studies reveal that the complexes possess monomeric composition. Complexes of PdII and PtII were found to have four coordinated square planar geometry whereas the complexes of RhIII and IrIII posses six coordinated octahedral geometry. The ligand field parameters were calculated using various energy level diagrams. In vitro synthesized compounds and metal salts have been tested against some species of plant pathogenic fungi and bacteria in order to assess their antimicrobial properties.展开更多
The screening effect is the phenomenon that optimal linear prediction of a spatial process on an unobserved location mostly depends on nearby observations.That is,the optimal predictor based on just nearby observation...The screening effect is the phenomenon that optimal linear prediction of a spatial process on an unobserved location mostly depends on nearby observations.That is,the optimal predictor based on just nearby observations yields a good approximation of which based on the whole large dataset.However,the approximation does not always perform well since the screening effect may not hold in all situations.To determine when the screening effect holds is an important issue in spatial statistics.This paper provides some sufficient conditions for ensuring an asymptotic screening effect in Rd based on the spectral density of the underlying isotropic Gaussian process and the geometries of nearby observations.These results apply to isotropic processes with an arbitrary degree of differentiability.Assuming we are predicting at origin,the conditions are(1)the spectral density is nearly a constant in balls of finite radius far from the origin,(2)the positions of nearby observations do not fall on a curve with non-zero intercept whose degree is less or equal to the order of mean square differentiability of the process.These conditions are easy to verify in practice.Convergence rates of the asymptotic screening effect are also obtained.These rates depend on the rate of decrease of the spectral density.Simulation studies on the screening effect for finite samples are also provided.展开更多
文摘目的应用近红外光谱(near-infrared reflectance spectroscopy,NIRS)与中红外光谱(mid-infrared reflectance spectroscopy,MIRS)技术,对热毒宁注射液(Reduning Injection,RI)制剂过程的投料和二次热处理工序中6种质控指标进行快速检测,提高制剂过程的质量控制水平。方法利用NIRS透射技术与MIRS衰减全反射技术,结合偏最小二乘法(partial least squares,PLS),经过光谱预处理方法的优选以及波段筛选,分别建立绿原酸、新绿原酸、隐绿原酸、栀子苷、断氧化马钱子苷和固含量的快速预测模型,以校正集相关系数(rcal)、验证集相关系数(rpre)、校正均方根误差(root mean square error of calibration,RMSEC)、交叉验证均方根误差(root mean square error of cross validation,RMSECV)、预测相对误差(relative standard error of prediction,RSEP)为评价指标,评价模型性能。结果NIRS预测模型的6个质控指标的RMSEC和RMSECV均小于0.3,RSEP小于4.0%;MIRS预测模型的6个质控指标的RMSEC和RMSECV均小于0.4,RSEP均小于5.0%,建立的PLS模型具有模型性能好、预测精度高的优点。结论NIRS及MIRS分析技术,均可用于RI投料和二次热处理工序中6种质控指标的快速检测,模型RSEP在5%以内,方法操作简单,结果可靠。
文摘The coordination compounds of PdII, PtII, RhIII and IrIII metal ions with a Schiff base ligand (L) i.e. 2,6- diacetylpyridine bis(thiosemicarbazone) have been synthesized and characterized by elemental analyses, molar conductance, magnetic susceptibility measurements, IR, NMR and electronic spectral studies. On the basis of molar conductance and elemental analyses the complexes were found to have composition [M(L)]Cl2 and [M’(L)Cl]Cl2, where M = Pd(II), Pt(II) and M’ = Rh(III), Ir(III). The spectral studies reveal that the complexes possess monomeric composition. Complexes of PdII and PtII were found to have four coordinated square planar geometry whereas the complexes of RhIII and IrIII posses six coordinated octahedral geometry. The ligand field parameters were calculated using various energy level diagrams. In vitro synthesized compounds and metal salts have been tested against some species of plant pathogenic fungi and bacteria in order to assess their antimicrobial properties.
基金Supported by NSFC(Grant Nos.11771241 and 11931001)。
文摘The screening effect is the phenomenon that optimal linear prediction of a spatial process on an unobserved location mostly depends on nearby observations.That is,the optimal predictor based on just nearby observations yields a good approximation of which based on the whole large dataset.However,the approximation does not always perform well since the screening effect may not hold in all situations.To determine when the screening effect holds is an important issue in spatial statistics.This paper provides some sufficient conditions for ensuring an asymptotic screening effect in Rd based on the spectral density of the underlying isotropic Gaussian process and the geometries of nearby observations.These results apply to isotropic processes with an arbitrary degree of differentiability.Assuming we are predicting at origin,the conditions are(1)the spectral density is nearly a constant in balls of finite radius far from the origin,(2)the positions of nearby observations do not fall on a curve with non-zero intercept whose degree is less or equal to the order of mean square differentiability of the process.These conditions are easy to verify in practice.Convergence rates of the asymptotic screening effect are also obtained.These rates depend on the rate of decrease of the spectral density.Simulation studies on the screening effect for finite samples are also provided.
