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
苯酚是一种重要的化工原料并广泛存在于工业废水中,随着各国对苯酚生物毒性的认识,排放标准日益提高。生物法作为一种高效、低成本、不易二次污染的方法常用于含酚的废水处理。但是可降解苯酚的微生物筛选却是一个复杂繁琐的过程。衰减...苯酚是一种重要的化工原料并广泛存在于工业废水中,随着各国对苯酚生物毒性的认识,排放标准日益提高。生物法作为一种高效、低成本、不易二次污染的方法常用于含酚的废水处理。但是可降解苯酚的微生物筛选却是一个复杂繁琐的过程。衰减全反射傅里叶红外光谱(attenuated total reflection Fourier transform infrared,ATR-FTIR)技术是一种高效、快捷、高指纹特性的物理检测技术,主成分分析联用最小偏二乘法(principal component analysis-partial least squares,PCA-PLS)是一种有效提取特征指纹峰并建立模型的方法,该实验联合ATR-FTIR检测技术和PCA-PLS统计方法建立苯酚浓度与吸光度模型,可以快速检测固体培养基中底物浓度。实验建立模型判定系数可以达到99.5%,预测集的判定系数可以到达99.4%,说明模型具有较高的拟合性和推广性。通过模型可以预测出菌株降解后固体培养基底物浓度,筛选出可降解苯酚功能微生物,传统的液体培养并采用气相色谱检测残留苯酚浓度筛选出的结果与ATR-FTIR方法筛选出结果进行对比发现,得到相同的筛选结果。结果表明ATR-FTIR联合PCA-PLS建立高拟合度模型,可以快速检测固体培养基底物浓度,从而达到快速筛选可降解苯酚菌的目的,这种方法可以应用到其他有特征指纹峰的底物中,ATR-FTIR是一种可以广泛应用到功能微生物筛选的快速检测方法。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.
基金Tianjin Science and Technology Support Program(13ZCZDSF00600)National Natural Science Foundation of China(31270050)
文摘苯酚是一种重要的化工原料并广泛存在于工业废水中,随着各国对苯酚生物毒性的认识,排放标准日益提高。生物法作为一种高效、低成本、不易二次污染的方法常用于含酚的废水处理。但是可降解苯酚的微生物筛选却是一个复杂繁琐的过程。衰减全反射傅里叶红外光谱(attenuated total reflection Fourier transform infrared,ATR-FTIR)技术是一种高效、快捷、高指纹特性的物理检测技术,主成分分析联用最小偏二乘法(principal component analysis-partial least squares,PCA-PLS)是一种有效提取特征指纹峰并建立模型的方法,该实验联合ATR-FTIR检测技术和PCA-PLS统计方法建立苯酚浓度与吸光度模型,可以快速检测固体培养基中底物浓度。实验建立模型判定系数可以达到99.5%,预测集的判定系数可以到达99.4%,说明模型具有较高的拟合性和推广性。通过模型可以预测出菌株降解后固体培养基底物浓度,筛选出可降解苯酚功能微生物,传统的液体培养并采用气相色谱检测残留苯酚浓度筛选出的结果与ATR-FTIR方法筛选出结果进行对比发现,得到相同的筛选结果。结果表明ATR-FTIR联合PCA-PLS建立高拟合度模型,可以快速检测固体培养基底物浓度,从而达到快速筛选可降解苯酚菌的目的,这种方法可以应用到其他有特征指纹峰的底物中,ATR-FTIR是一种可以广泛应用到功能微生物筛选的快速检测方法。
