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1.
近红外光谱(NIR)分析具有分析高效、样品无损、环境无污染以及可现场检测等优点,特别适合药品的快速建模分析。但NIR存在吸收强度弱以及谱带重叠等缺点,需要建立稳健可靠的化学计量学模型对其进行分析。深度卷积神经网络是深度学习方法中一个重要分支,它通过逐层抽取数据特征并进行组合、转换,形成更高层的语义特征,具有极强的建模能力,广泛应用于计算机视觉、语音识别等领域,而在药品NIR分析方面尚未见报道。基于深度卷积网络模型,对药品NIR多分类建模进行研究。针对药品NIR数据的特点,设计若干个面向多品种、多厂商药品NIR分类的一维深度卷积网络模型。模型中卷积层和池化层交叠排列用于逐层抽取NIR数据特征,输出层连接softmax分类器,对药品NIR数据进行分类概率预测。在输出层之前采用全局最大池化层,将特征图进行整体池化,形成一个特征点,用于解决全连接层存在的限制输入维度大小,参数过多的问题。同时,在网络模型中引入批处理操作和dropout机制,以防止梯度消失和减小网络过拟合的风险。在网络模型的设计过程中,通过设计不同的卷积网络层数以及不同的卷积核尺寸大小,分析其对建模效果的影响,同时分析五种经典数据预处理方法对NIR分析的影响。以我国7个厂商生产的头孢克肟片和11个厂商生产的苯妥英钠片样本NIR为实验对象, 建立药品的多品种、多厂商分类模型,该模型在二分类、多分类实验中取得了良好的分类效果。在十八分类实验中,当训练集与测试集比例为7∶3时,分类准确率为99.37±0.45,比SVM, BP, AE和ELM算法取得更优的分类性能。同时,深度卷积神经网络模型推理速度较快,优于SVM和ELM算法,但训练速度慢于二者。大量实验结果表明,深度卷积神经网络可对多品种、多厂商药品NIR数据准确、可靠地判别分类,且模型具有良好的鲁棒性和可扩展性。该方法也可推广到烟草、石化等其他领域的NIR数据分类应用中。 相似文献
2.
Tanja Vidaković-Koch Tamara Miličić Luka A. Živković Hoon Seng Chan Ulrike Krewer Menka Petkovska 《Current Opinion in Electrochemistry》2021
The nonlinear frequency response analysis (NFRA) can be seen as an extension of electrochemical impedance spectroscopy. NFRA gives a full and detailed representation of the system response and can establish a connection between model parameters and the experimentally observed phenomena. In this article, different theoretical NFRA approaches and the most recent application examples are discussed. A simple electrochemical example is used to showcase the benefits and disadvantages of analyzing the system response by using different approaches. In addition, it was shown how to extract experimental harmonic values and analyze them. 相似文献
3.
Svenja M. Ackermann Dirk W. Lachenmeier Thomas Kuballa Birk Schütz Manfred Spraul Mirko Bunzel 《Magnetic resonance in chemistry : MRC》2019,57(9):579-588
Both the German and European organic food markets are growing fast, and there is also a rising demand for organic chicken eggs. Consumers are willing to pay higher prices for organic eggs produced in an animal-appropriate environment considering animal welfare. Strict labelling requirements do not prevent chicken eggs from being a subject of food fraud. Conventionally produced (barn/free-range) eggs can easily be mislabeled as organic eggs. Especially because the demand for organically produced chicken eggs is likely to exceed supply in the future, mislabeling appears to be a realistic scenario. Therefore, there is a need for analytical methods that are suitable to classify eggs as being either conventionally or organically produced. Nuclear magnetic resonance (NMR) spectroscopy in combination with multivariate data analysis is a suitable tool to screen eggs according to the different systems of husbandry. Sample preparation is based on a fat extraction method, which was optimised for application to freeze-dried egg yolk. Samples were analysed using typical q-NMR parameters. A nontargeted approach was used for the analysis of the 1H NMR data. Principal component analysis (PCA) was applied followed by a linear discriminant analysis (PCA-LDA) and Monte Carlo cross-validation. In total, 344 chicken eggs (214 barn/free-range eggs and 130 eggs from organic farms), most of them originating from Germany, were used to build and validate the prediction model. The results showed that the prediction model allowed for the correct classification of about 93% of the organic eggs. 相似文献
4.
针对近水面声源和水下声源的深度判别问题,根据近水面声源难以激发低阶模态的物理现象,研究利用声源波数谱结构和波数位置的不同来分辨近水面声源和水下声源。通过采用MVDR的谱估计方法进行模态域波束形成,补偿水平阵各阵元之间各号简正波的相位差,获得主瓣窄、旁瓣低的声源信号波数谱。波数谱的波数位置与频率呈近似线性关系,水中声速剖面、海底参数、海深都会影响波数谱的具体结构和位置。此外,声源信号的到达角估计误差同样也会影响波数谱主瓣的位置估计。数值仿真结果表明,在浅海负跃层声速剖面条件下,可利用水平阵模态域波束形成判别声源深度,区分近水面声源和水下声源。 相似文献
5.
A linear optical unambiguous discrimination of hyperentangled Bell states is proposed for two‐photon systems entangled in both the polarization and momentum degrees of freedom (DOFs) assisted by time bin. This unambiguous discrimination scheme can completely identify 16 orthogonal hyperentangled Bell states using only linear optical elements, where the function of the auxiliary entangled Bell state is replaced by time bin. Moreover, the possibility of extending this scheme for distinguishing hyperentangled Bell states in n DOFs is discussed, and it shows that hyperentangled Bell states in n ( ) DOFs can be distinguished with k ( ) auxiliary entangled states of additional DOFs by introducing a time delay, which decreases the auxiliary entanglement resource required for unambiguous discrimination of hyperentangled Bell state. Therefore, this scheme provides a new way for distinguishing hyperentangled states with current technology, which will extend the application of discrimination of hyperentangled states via linear optics to other quantum information protocols besides hyperdense coding schemes in the future. 相似文献
6.
Cailin O’Connor 《The Journal of mathematical sociology》2017,41(3):155-171
Why do minority groups tend to be discriminated against when it comes to situations of bargaining and resource division? In this article, I explore an explanation for this disadvantage that appeals solely to the dynamics of social interaction between minority and majority groups—the cultural Red King effect (Bruner, 2017). As I show, in agent-based models of bargaining between groups, the minority group will tend to get less as a direct result of the fact that they frequently interact with majority group members, while majority group members meet them only rarely. This effect is strengthened by certain psychological phenomenon—risk aversion and in-group preference—is robust on network models, and is strengthened in cases where preexisting norms are discriminatory. I will also discuss how this effect unifies previous results on the impacts of institutional memory on bargaining between groups. 相似文献
7.
Shanming Tian Yi Yu Qian Liu Huanying Guo Jinqian Yu Xiao Wang Hengqiang Zhao 《Journal of separation science》2023,46(7):2200826
Goji berries are now becoming increasingly popular in the human diet due to their potential health benefits. Unscrupulous traders deliberately mislabel with certain origins to gain illegal profits, which seriously affected the consumers’ benefits. In this study, an online ultra-performance liquid chromatography-2,2-diphenyl-1 -picrylhydrazyl-photodiode array detector-electrospray ionization-quadrupole time of flight mass was developed for rapid screening and identification of the antioxidants from Goji berry; then, the antioxidants characteristic fingerprint was established and explored in the origins discrimination of Goji berries from China combined with multivariate statistics analysis. As a result, twenty-eight compounds were screened from Goji berry extract, 19 of which were identified by accurate molecular and ultraviolet information according to references. Principal components analysis and partial least squares discrimination analysis achieved the accurate classification from the four regions, eight compounds were selected as origin-related antioxidant markers with variable importance in projection >1 and one-way analysis of variance (P<0.05), including rutin, rutin di-hexose, P-coumaric acid tri-hexose, dicaffeoylquinic acid isomer, Quercetin-rhamno-di-hexoside, peak14, peak16, and peak27. This study provides a feasible strategy for the geographical origins discrimination of Goji berries based on antioxidant ingredients difference and will be helpful for improving the quality control level of Goji berries. 相似文献
8.
A fast, simple and costless methodology without sample pre-treatment is proposed for the discrimination of beers. It is based on cyclic voltammetry (CV) using commercial carbon screen-printed electrodes (SPCE) and includes a correction of the signals measured with different SPCE units. Data are submitted to partial least squares discriminant analysis (PLS−DA) and support vector machine discriminant analysis (SVM−DA), which allow a reasonable classification of the beers. Also, CV data from beers can be used to predict their alcoholic degree by partial least squares (PLS) and artificial neural networks (ANN). In general, non-linear methods provide better results than linear ones. 相似文献
9.
Arrival time distributions of product ions reveal isomeric ratio of deprotonated molecules in ion mobility–mass spectrometry of hyaluronan‐derived oligosaccharides 下载免费PDF全文
Martina Hermannová Andreea‐Maria Iordache Kristína Slováková Vladimír Havlíček Helena Pelantová Karel Lemr 《Journal of mass spectrometry : JMS》2015,50(6):854-863
Hyaluronic acid is a naturally occurring linear polysaccharide with substantial medical potential. In this work, discrimination of tyramine‐based hyaluronan derivatives was accessed by ion mobility–mass spectrometry of deprotonated molecules and nuclear magnetic resonance spectroscopy. As the product ion mass spectra did not allow for direct isomer discrimination in mixture, the reductive labeling of oligosaccharides as well as stable isotope labeling was performed. The ion mobility separation of parent ions together with the characteristic fragmentation for reduced isomers providing unique product ions allowed us to identify isomers present in a mixture and determine their mutual isomeric ratio. The determination used simple recalculation of arrival time distribution areas of unique ions to areas of deprotonated molecules. Mass spectrometry data were confirmed by nuclear magnetic resonance spectroscopy. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
10.
Three-dimensional fluorescence spectroscopy coupled with parallel factor analysis and neural network was applied to the year discrimination of mild aroma Chinese liquors. The excitation-emission fluorescence matrices (EEMs) of 120 samples with various years were measured by FLS920 fluorescence spectrometer. The trilinear decomposition of the data array was performed and the loading scores of and the excitation-emission profiles of four components were also obtained. The scores were employed as the inputs of the BP neural networks and the PARAFAC-BP identification model was constructed. 10 samples were collected from 10, 20 and 30 years of liquors respectively, and 30 samples were selected as the test sets. The remaining 90 samples were used as the training sets to build the training model. The year prediction of unknown samples was also carried out, and the prediction accuracy was 90%, 100% and 100%, respectively. Meanwhile, the discrimination analysis method and the multi way partial least squares discriminant analysis were compared, namely PARAFAC-BP and NPLS-DA. The results indicated that parallel factor combined with the neural network (PARAFAC-BP) has higher prediction accuracy. The proposed method can effectively extract the spectral characteristics, and also reduce the dimension of the input variables of neural network. A good year discrimination result was finally achieved. 相似文献