An algorithm capable of predicting and optimizing the gradient separation of LC×LC system was developed in this paper.Two groups of structural analogues,five ginsenosides as well as eight bisphenols,which were di...An algorithm capable of predicting and optimizing the gradient separation of LC×LC system was developed in this paper.Two groups of structural analogues,five ginsenosides as well as eight bisphenols,which were difficult to discriminate in routine analysis,were used to verify the effectiveness of the proposed algorithm in fast separation optimization.Average errors of retention times below 1%were found in the retention prediction for all types of gradient programs,implying that the theory could lead to high quality in prediction of the retention times under gradients elution.Meanwhile,84%of relative average deviations(RADs)between the predicted peak width and the measured ones were less than 20%.The larger deviation occurred at the time when the peak appeared while the gradient of the mobile phase changed,which led the deviations increased to 20%–42%.In all,method development and optimization for LC×LC tandem system was realized by the homemade user-friendly software.The present protocol may turn on great opportunities for the convenient method development in analysis of trace structural analogues in environmental,food and biological samples.展开更多
The intensity and position of sidebands (satellites) on both sides of main diffraction peak in a great number of X-ray diffraction profiles of alloys always change with progress of aging. The sidebands position is det...The intensity and position of sidebands (satellites) on both sides of main diffraction peak in a great number of X-ray diffraction profiles of alloys always change with progress of aging. The sidebands position is determined by a newly optimized Voigt function in present investigation. Furthermore, for Cu-4 wt pet Ti alloy aged at 400℃ for 720 min and 1080 min, after introducing the weight factor of above two satellites intensity, the relative error between the fitting curves and X-ray diffraction profiles is less than 0.185%, which is more precise than the previously calculating result.展开更多
The pre-multiplied spanwise energy spectra of streamwise velocity fluctuations are investigated in this paper. Two distinct spectral peaks in the spanwise spectra are observed in low-Reynolds-number wall-bounded turbu...The pre-multiplied spanwise energy spectra of streamwise velocity fluctuations are investigated in this paper. Two distinct spectral peaks in the spanwise spectra are observed in low-Reynolds-number wall-bounded turbulence. The spectra are calculated from direct numerical simulation （DNS） of turbulent channel flows and zero-pressure-gradient boundary layer flows. These two peaks locate in the nearwall and outer regions and are referred to as the inner peak and the outer peak, respectively. This result implies that the streamwise velocity fluctuations can be separated into large and small scales in the spanwise direction even though the friction Reynolds number Rer can be as low as 1000. The properties of the inner and outer peaks in the spanwise spec- tra are analyzed. The locations of the inner peak are invariant over a range of Reynolds numbers. However, the locations of the outer peak are associated with the Reynolds number, which are much higher than those of the outer peak of the pre-multiplied streamwise energy spectra of the streamwise velocity.展开更多
Peak compression technique based on the difference of the solute migration velocity in two different mobile phases was described theoretically and confirmed using benzaldehyde and 4-hydroxyquinoline (4-HQ) as model co...Peak compression technique based on the difference of the solute migration velocity in two different mobile phases was described theoretically and confirmed using benzaldehyde and 4-hydroxyquinoline (4-HQ) as model compounds. After peak compression, the peak compression factors (the ratio of peak width at half-height under non-compression and that under compression condition) of benzaldehyde and 4-HQ were 0.19 and 0.13, respectively. By this application of the peak compression technique to the mixture, both enhanced peak height and good separation were obtained in one run cycle. This peak compression technique was introduced to determine benzaldehyde from semicarbazide-sensitive amine oxidase-catalyzed enzymetic reaction in order to illustrate the applicability of this technique to the real sample. As a result, the peak was compressed effectively, and 4.94-fold, 19.3-fold and 5.74-fold enhancement in peak height, plate number and signal to noise ratio were also achieved, respectively.展开更多
针对飞行时间质谱仪(TOF-MS)定量分析过程中存在的同质峰干扰问题,提出了一种谱峰分离的处理方法。首先,根据"TOF-MS质量数相近的谱峰,其形态也相似"的特点,通过高斯曲线与质谱数据的相关运算寻找单峰位置,再按照幅度的"...针对飞行时间质谱仪(TOF-MS)定量分析过程中存在的同质峰干扰问题,提出了一种谱峰分离的处理方法。首先,根据"TOF-MS质量数相近的谱峰,其形态也相似"的特点,通过高斯曲线与质谱数据的相关运算寻找单峰位置,再按照幅度的"择高弃低"原则选择个体单峰,对其进行叠加和归一化处理得到特征峰。然后,由特征峰构建功率谱密度函数,按照最小原则确定重叠峰位置及幅度,从而达到谱峰分离的目的。最后,将本文方法分别与Gaussin匹配法和Lorentzian匹配法进行了仿真比较,当处理对称峰(对称系数δ=0.2)时,这3种方法的效果基本一致,但当处理非对称峰(δ=1.6)时,本文方法的效果明显优于后两者。应用实例结果表明,采用本文方法对实测29 Si和28 Si 1 H重叠谱峰进行分离,可使分离度由0.371提升至0.519,提高39.9%,且能保持谱峰原始形态信息。展开更多
Based on analysis on X-ray diffraction, the metamorphic grade of coal in southeast Qinshui Basin was discussed, and a precise evaluation of coal rank through XRD analysis was made, in addition, the correlation of coal...Based on analysis on X-ray diffraction, the metamorphic grade of coal in southeast Qinshui Basin was discussed, and a precise evaluation of coal rank through XRD analysis was made, in addition, the correlation of coal rank and vitrinite reflectance （Ro） was compared. XRD spectra of coal shows （002）-band and γ-band, and based on fitting calculation and multi-peak separation methods, the values of 2θ002 and 2θγ can be obtained, as well as corresponding intensities I002 and Iγ, consequently the coal rank can be quantized as the ratio of I002 and Iγ, that is coal rank=I002/Iγ. The research shows that the values of θ002 and θγ increase with the metamorphic grade, and a very good linear positive correlation exists between calculated Coal Rank and Ro.展开更多
基金supported by National Natural Science Foundation of China(Nos.82174090,22176085,21874065,21577057)Natural Science Foundation for Colleges of Jiangsu(No.21KJA360007)+2 种基金Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)Jiangsu Qinglan ProjectJiangsu“333”Project。
文摘An algorithm capable of predicting and optimizing the gradient separation of LC×LC system was developed in this paper.Two groups of structural analogues,five ginsenosides as well as eight bisphenols,which were difficult to discriminate in routine analysis,were used to verify the effectiveness of the proposed algorithm in fast separation optimization.Average errors of retention times below 1%were found in the retention prediction for all types of gradient programs,implying that the theory could lead to high quality in prediction of the retention times under gradients elution.Meanwhile,84%of relative average deviations(RADs)between the predicted peak width and the measured ones were less than 20%.The larger deviation occurred at the time when the peak appeared while the gradient of the mobile phase changed,which led the deviations increased to 20%–42%.In all,method development and optimization for LC×LC tandem system was realized by the homemade user-friendly software.The present protocol may turn on great opportunities for the convenient method development in analysis of trace structural analogues in environmental,food and biological samples.
基金supported by the Aeronautical Basic Science Foundation(No.00G53054)the National Natural Science Foundation of China(No.50171053).
文摘The intensity and position of sidebands (satellites) on both sides of main diffraction peak in a great number of X-ray diffraction profiles of alloys always change with progress of aging. The sidebands position is determined by a newly optimized Voigt function in present investigation. Furthermore, for Cu-4 wt pet Ti alloy aged at 400℃ for 720 min and 1080 min, after introducing the weight factor of above two satellites intensity, the relative error between the fitting curves and X-ray diffraction profiles is less than 0.185%, which is more precise than the previously calculating result.
基金supported by the National Natural Science Foundation of China (Grants 11302238, 11232011, 11572331, and 11490551)the support from the Strategic Priority Research Program (Grant XDB22040104)+1 种基金the Key Research Program of Frontier Sciences of the Chinese Academy of Sciences (Grant QYZDJ-SSW-SYS002)the National Basic Research Program of China (973 Program 2013CB834100 : Nonlinear Science)
文摘The pre-multiplied spanwise energy spectra of streamwise velocity fluctuations are investigated in this paper. Two distinct spectral peaks in the spanwise spectra are observed in low-Reynolds-number wall-bounded turbulence. The spectra are calculated from direct numerical simulation （DNS） of turbulent channel flows and zero-pressure-gradient boundary layer flows. These two peaks locate in the nearwall and outer regions and are referred to as the inner peak and the outer peak, respectively. This result implies that the streamwise velocity fluctuations can be separated into large and small scales in the spanwise direction even though the friction Reynolds number Rer can be as low as 1000. The properties of the inner and outer peaks in the spanwise spec- tra are analyzed. The locations of the inner peak are invariant over a range of Reynolds numbers. However, the locations of the outer peak are associated with the Reynolds number, which are much higher than those of the outer peak of the pre-multiplied streamwise energy spectra of the streamwise velocity.
基金Supported by the National Key Technology R&D Program in the 11th Five-year Plan (Grant No. 2007CB914100)
文摘Peak compression technique based on the difference of the solute migration velocity in two different mobile phases was described theoretically and confirmed using benzaldehyde and 4-hydroxyquinoline (4-HQ) as model compounds. After peak compression, the peak compression factors (the ratio of peak width at half-height under non-compression and that under compression condition) of benzaldehyde and 4-HQ were 0.19 and 0.13, respectively. By this application of the peak compression technique to the mixture, both enhanced peak height and good separation were obtained in one run cycle. This peak compression technique was introduced to determine benzaldehyde from semicarbazide-sensitive amine oxidase-catalyzed enzymetic reaction in order to illustrate the applicability of this technique to the real sample. As a result, the peak was compressed effectively, and 4.94-fold, 19.3-fold and 5.74-fold enhancement in peak height, plate number and signal to noise ratio were also achieved, respectively.
文摘针对飞行时间质谱仪(TOF-MS)定量分析过程中存在的同质峰干扰问题,提出了一种谱峰分离的处理方法。首先,根据"TOF-MS质量数相近的谱峰,其形态也相似"的特点,通过高斯曲线与质谱数据的相关运算寻找单峰位置,再按照幅度的"择高弃低"原则选择个体单峰,对其进行叠加和归一化处理得到特征峰。然后,由特征峰构建功率谱密度函数,按照最小原则确定重叠峰位置及幅度,从而达到谱峰分离的目的。最后,将本文方法分别与Gaussin匹配法和Lorentzian匹配法进行了仿真比较,当处理对称峰(对称系数δ=0.2)时,这3种方法的效果基本一致,但当处理非对称峰(δ=1.6)时,本文方法的效果明显优于后两者。应用实例结果表明,采用本文方法对实测29 Si和28 Si 1 H重叠谱峰进行分离,可使分离度由0.371提升至0.519,提高39.9%,且能保持谱峰原始形态信息。
基金Supported by the National Natural Science Foundation of China （40972106） the Major Projects of the National Science and Technology of China （2011ZX05042-001-002） the Central Universities Fundamental Research Special Foundation of China （292011266）
文摘Based on analysis on X-ray diffraction, the metamorphic grade of coal in southeast Qinshui Basin was discussed, and a precise evaluation of coal rank through XRD analysis was made, in addition, the correlation of coal rank and vitrinite reflectance （Ro） was compared. XRD spectra of coal shows （002）-band and γ-band, and based on fitting calculation and multi-peak separation methods, the values of 2θ002 and 2θγ can be obtained, as well as corresponding intensities I002 and Iγ, consequently the coal rank can be quantized as the ratio of I002 and Iγ, that is coal rank=I002/Iγ. The research shows that the values of θ002 and θγ increase with the metamorphic grade, and a very good linear positive correlation exists between calculated Coal Rank and Ro.
