3-Nitro-1,2,4-triazol-5-one(NTO)is a typical high-energy,low-sensitivity explosive,and accurate concentration monitoring is critical for crystallization process control.In this study,a high-precision quantitative anal...3-Nitro-1,2,4-triazol-5-one(NTO)is a typical high-energy,low-sensitivity explosive,and accurate concentration monitoring is critical for crystallization process control.In this study,a high-precision quantitative analytical model for NTO concentration in ethanol solutions was developed by integrating real-time ATR-FTIR spectroscopy with chemometric and machine learning techniques.Dynamic spectral data were obtained by designing multi-concentration gradient heating-cooling cycle experiments,abnormal samples were eliminated using the isolation forest algorithm,and the effects of various preprocessing methods on model performance were systematically evaluated.The results show that partial least squares regression(PLSR)exhibits superior generalization ability compared to other models.Vibrational bands corresponding to C=O and–NO_(2)were identified as key predictors for concentration estimation.This work provides an efficient and reliable solution for real-time concentration monitoring during NTO crystallization and holds significant potential for process analytical applications in energetic material manufacturing.展开更多
为了探究基于衰减全反射傅里叶变换红外光谱(attenuated total reflection Fourier transform infrared spectroscopy,ATR-FTIR)技术实施农药沉积量原位感知的可能性,该研究以含有不同量广谱性杀菌剂啶酰菌胺沉积的棉花叶片为试验材料,...为了探究基于衰减全反射傅里叶变换红外光谱(attenuated total reflection Fourier transform infrared spectroscopy,ATR-FTIR)技术实施农药沉积量原位感知的可能性,该研究以含有不同量广谱性杀菌剂啶酰菌胺沉积的棉花叶片为试验材料,结合化学计量学分析方法开展相关探索。首先使用棉花叶片制成140例已知农药沉积量的标准样品,并采用ATR-FTIR技术获取其光谱数据;然后借助区间偏最小二乘法、相关性分析等方法筛选到272个相关性强的波长变量;最后以优化后的变量及偏最小二乘回归算法建立定量预测模型。结果表明模型的预测性能优异,预测的均方根误差为1.18μg/cm^(2),最低检测限(limit of detection,LOD)低至3.54μg/cm^(2);利用概率神经网络判别样品中农药沉积量是否大于LOD的整体准确率高达95%。该研究结果证明ATR-FTIR技术可实现农药沉积量的高精度原位检测,为其在生产中的应用提供理论依据和数据支撑。展开更多
Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can d...Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can discriminate them easily.Analysis and discrimination of leather products by ATR-FTIR is an accurate,sensitive,quick method.展开更多
The mechanism of enhancers （methanol,chloroform,azone and thiozone） was studied in vitro in mouse stratum corneum （SC）.Attenuated total reflectance Fourier-transform infrared spectroscopy （ATR-FTIR） was applied ...The mechanism of enhancers （methanol,chloroform,azone and thiozone） was studied in vitro in mouse stratum corneum （SC）.Attenuated total reflectance Fourier-transform infrared spectroscopy （ATR-FTIR） was applied to monitor the wavenumber shifts of CH2 stretching absorbance as well as the lipid content in the SC,which were used as criteria to explain the effect of the enhancers on mouse SC.The FTIR spectra record that treatment with these four enhancers would result in significant shifts toward higher wavenumber at vasCH2 and vsCH2 and the integration areas of vasCH2 and vsCH2 decrease when treatment of methanol and choloroform.It is concluded that these four enhancers could increase the gauche conformational isomer content of lipid CH2,made the lipid in the SC a more fluid state,thus the resistance of drug transdermal delivery was reduced.展开更多
目的探讨薄荷醇对皮肤角质层结构影响的作用机制。方法大鼠皮肤角质层样本和健康志愿者皮肤给予薄荷醇后,测定全衰减反射傅里叶变换红外光谱(ATR-FTIR)在皮肤角质层的变化,以确定皮肤角质层结构是否改变。结果在大鼠皮肤实验中,与对照...目的探讨薄荷醇对皮肤角质层结构影响的作用机制。方法大鼠皮肤角质层样本和健康志愿者皮肤给予薄荷醇后,测定全衰减反射傅里叶变换红外光谱(ATR-FTIR)在皮肤角质层的变化,以确定皮肤角质层结构是否改变。结果在大鼠皮肤实验中,与对照组和溶剂组相比,氮酮组大鼠角质层中的CH2对称振动(2 854 cm 1)发生了相对位移,角蛋白NH-C=O振动I峰(1 659 cm 1)及II峰(1 637 cm 1)发生了位移,NH-C=O振动I峰发生了裂峰;薄荷醇组大鼠角质层中CH2非对称振动(2 925 cm 1)、CH2对称振动(2 854 cm 1)发生相对位移。在人体皮肤试验中,与对照区和溶剂区相比,氮酮组CH2非对称振动(2 921.5 cm 1)和CH2对称振动(2 852.1 cm 1)发生了3～4个波长位移;薄荷醇组CH2非对称振动(2 922.7 cm 1)和CH2对称振动(2 853.8 cm 1)发生了3～4个波长位移。结论薄荷醇可能是通过改变角质层中脂质的构象,使角质层脂质双分子层的流动性增加、有序致密结构改变,降低皮肤屏障作用,从而使药物的透过性增加。展开更多
基金supported by the Aeronautical Science Foundation of China(Grant No.20230018072011)。
文摘3-Nitro-1,2,4-triazol-5-one(NTO)is a typical high-energy,low-sensitivity explosive,and accurate concentration monitoring is critical for crystallization process control.In this study,a high-precision quantitative analytical model for NTO concentration in ethanol solutions was developed by integrating real-time ATR-FTIR spectroscopy with chemometric and machine learning techniques.Dynamic spectral data were obtained by designing multi-concentration gradient heating-cooling cycle experiments,abnormal samples were eliminated using the isolation forest algorithm,and the effects of various preprocessing methods on model performance were systematically evaluated.The results show that partial least squares regression(PLSR)exhibits superior generalization ability compared to other models.Vibrational bands corresponding to C=O and–NO_(2)were identified as key predictors for concentration estimation.This work provides an efficient and reliable solution for real-time concentration monitoring during NTO crystallization and holds significant potential for process analytical applications in energetic material manufacturing.
文摘为了探究基于衰减全反射傅里叶变换红外光谱(attenuated total reflection Fourier transform infrared spectroscopy,ATR-FTIR)技术实施农药沉积量原位感知的可能性,该研究以含有不同量广谱性杀菌剂啶酰菌胺沉积的棉花叶片为试验材料,结合化学计量学分析方法开展相关探索。首先使用棉花叶片制成140例已知农药沉积量的标准样品,并采用ATR-FTIR技术获取其光谱数据;然后借助区间偏最小二乘法、相关性分析等方法筛选到272个相关性强的波长变量;最后以优化后的变量及偏最小二乘回归算法建立定量预测模型。结果表明模型的预测性能优异,预测的均方根误差为1.18μg/cm^(2),最低检测限(limit of detection,LOD)低至3.54μg/cm^(2);利用概率神经网络判别样品中农药沉积量是否大于LOD的整体准确率高达95%。该研究结果证明ATR-FTIR技术可实现农药沉积量的高精度原位检测,为其在生产中的应用提供理论依据和数据支撑。
文摘Comparison of the ATR-FITR spectra of nature and artificial leather shows that their feature peak positions do not overlap,By analysing their spectra and their corresponding second derivative infrared spectra we can discriminate them easily.Analysis and discrimination of leather products by ATR-FTIR is an accurate,sensitive,quick method.
文摘The mechanism of enhancers （methanol,chloroform,azone and thiozone） was studied in vitro in mouse stratum corneum （SC）.Attenuated total reflectance Fourier-transform infrared spectroscopy （ATR-FTIR） was applied to monitor the wavenumber shifts of CH2 stretching absorbance as well as the lipid content in the SC,which were used as criteria to explain the effect of the enhancers on mouse SC.The FTIR spectra record that treatment with these four enhancers would result in significant shifts toward higher wavenumber at vasCH2 and vsCH2 and the integration areas of vasCH2 and vsCH2 decrease when treatment of methanol and choloroform.It is concluded that these four enhancers could increase the gauche conformational isomer content of lipid CH2,made the lipid in the SC a more fluid state,thus the resistance of drug transdermal delivery was reduced.
文摘目的探讨薄荷醇对皮肤角质层结构影响的作用机制。方法大鼠皮肤角质层样本和健康志愿者皮肤给予薄荷醇后,测定全衰减反射傅里叶变换红外光谱(ATR-FTIR)在皮肤角质层的变化,以确定皮肤角质层结构是否改变。结果在大鼠皮肤实验中,与对照组和溶剂组相比,氮酮组大鼠角质层中的CH2对称振动(2 854 cm 1)发生了相对位移,角蛋白NH-C=O振动I峰(1 659 cm 1)及II峰(1 637 cm 1)发生了位移,NH-C=O振动I峰发生了裂峰;薄荷醇组大鼠角质层中CH2非对称振动(2 925 cm 1)、CH2对称振动(2 854 cm 1)发生相对位移。在人体皮肤试验中,与对照区和溶剂区相比,氮酮组CH2非对称振动(2 921.5 cm 1)和CH2对称振动(2 852.1 cm 1)发生了3～4个波长位移;薄荷醇组CH2非对称振动(2 922.7 cm 1)和CH2对称振动(2 853.8 cm 1)发生了3～4个波长位移。结论薄荷醇可能是通过改变角质层中脂质的构象,使角质层脂质双分子层的流动性增加、有序致密结构改变,降低皮肤屏障作用,从而使药物的透过性增加。
