Fourier Analysis

傅里叶分析
  • 文章类型: Journal Article
    灵敏地检测危险和可疑的生物气溶胶对于保障公众健康至关重要。花粉对通过荧光光谱识别细菌物种的潜在影响不容忽视。在分析之前,光谱经过预处理步骤,包括规范化,多元散射校正,和Savitzky-Golay平滑。此外,使用差异转换光谱,标准正态变量,和快速傅里叶变换技术。采用随机森林算法对31种不同类型的样本进行分类和识别。快速傅里叶变换将样品激发-发射矩阵荧光光谱数据的分类精度提高了9.2%,结果准确率为89.24%。有害物质,包括金黄色葡萄球菌,蓖麻毒素,β-银环蛇毒素,和葡萄球菌肠毒素B,被明确区分。光谱数据变换和分类算法有效地消除了花粉对其他成分的干扰。此外,建立了基于光谱特征变换的分类识别模型,在检测有害物质和保护公众健康方面具有出色的应用潜力。本研究为有害生物气溶胶快速检测方法的应用奠定了坚实的基础。
    Sensitively detecting hazardous and suspected bioaerosols is crucial for safeguarding public health. The potential impact of pollen on identifying bacterial species through fluorescence spectra should not be overlooked. Before the analysis, the spectrum underwent preprocessing steps, including normalization, multivariate scattering correction, and Savitzky-Golay smoothing. Additionally, the spectrum was transformed using difference, standard normal variable, and fast Fourier transform techniques. A random forest algorithm was employed for the classification and identification of 31 different types of samples. The fast Fourier transform improved the classification accuracy of the sample excitation-emission matrix fluorescence spectrum data by 9.2%, resulting in an accuracy of 89.24%. The harmful substances, including Staphylococcus aureus, ricin, beta-bungarotoxin, and Staphylococcal enterotoxin B, were clearly distinguished. The spectral data transformation and classification algorithm effectively eliminated the interference of pollen on other components. Furthermore, a classification and recognition model based on spectral feature transformation was established, demonstrating excellent application potential in detecting hazardous substances and protecting public health. This study provided a solid foundation for the application of rapid detection methods for harmful bioaerosols.
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  • 文章类型: Journal Article
    在目前的工作中,对于Fisher型分数阶扩散方程,考虑了正反问题,它被提出来描述细胞迁移的现象。对于直接的问题,通过傅立叶方法和拉普拉斯变换给出了一个解。另一方面,我们使用一组数据解决了贝叶斯统计框架中的反问题,这些数据是在伤口闭合试验中进行细胞迁移实验的结果。我们通过马尔可夫链蒙特卡罗方法估计了数学模型的参数。
    In the present work, both direct and inverse problems are considered for a Fisher-type fractional diffusion equation, which is proposed to describe the phenomenon of cell migration. For the direct problem, a solution is given via the Fourier method and the Laplace transform. On the other hand, we solved the inverse problem from a Bayesian statistical framework using a set of data that are the result of a cell migration experiment on a wound closure assay. We estimated the parameters of the mathematical model via Markov Chain Monte Carlo methods.
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  • 文章类型: Journal Article
    CNN在EEG信号检测方面表现出卓越的性能,然而,它仍然面临着全球认知方面的限制。此外,由于脑电信号的个体差异,癫痫检测模型的泛化能力为周。为了解决这个问题,本文提出了一种利用多头自我注意机制的跨患者癫痫检测方法。该方法首先利用短时傅里叶变换(STFT)将原始脑电信号转换为时频特征,然后使用卷积神经网络(CNN)对本地信息进行建模,随后使用Transformer的多头自注意机制捕获特征之间的全局依赖关系,最后使用这些特征进行癫痫检测。同时,该模型采用了具有交替结构的轻型多头注意机制模块,可以综合提取多尺度特征,同时显著降低计算成本。在CHB-MIT数据集上的实验结果表明,所提出的模型具有较高的准确性,灵敏度,特异性,F1得分,AUC为92.89%,96.17%,92.99%,94.41%,96.77%,分别。与现有方法相比,本文提出的方法具有较好的性能和较好的推广性。
    CNN has demonstrated remarkable performance in EEG signal detection, yet it still faces limitations in terms of global perception. Additionally, due to individual differences in EEG signals, the generalization ability of epilepsy detection models is week. To address this issue, this paper presents a cross-patient epilepsy detection method utilizing a multi-head self-attention mechanism. This method first utilizes Short-Time Fourier Transform (STFT) to transform the original EEG signals into time-frequency features, then models local information using Convolutional Neural Network (CNN), subsequently captures global dependency relationships between features using the multi-head self-attention mechanism of Transformer, and finally performs epilepsy detection using these features. Meanwhile, this model employs a light multi-head attention mechanism module with an alternating structure, which can comprehensively extract multi-scale features while significantly reducing computational costs. Experimental results on the CHB-MIT dataset show that the proposed model achieves accuracy, sensitivity, specificity, F1 score, and AUC of 92.89%, 96.17%, 92.99%, 94.41%, and 96.77%, respectively. Compared to the existing methods, the method proposed in this paper obtains better performance along with better generalization.
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  • 文章类型: Journal Article
    患有注意力缺陷/多动障碍的儿童表现出处理速度的缺陷,以及异常的神经振荡,包括周期性(振荡)和非周期性(1/f样)活动,反映跨频率的功率模式。这两种成分都被认为是注意力缺陷/多动障碍中认知功能障碍的潜在神经机制。这里,我们研究了有(n=33)和没有(n=33)注意力缺陷/多动障碍的6岁和12岁儿童在处理速度和静息状态脑电图神经振荡方面的差异及其关联.使用快速傅立叶变换对静息状态EEG信号进行频谱分析,发现注意缺陷/多动障碍组的额中央θ和β振荡功率增加,但θ/β比没有差异。使用参数化方法,我们发现了更高的非周期性指数,这被认为反映了较低的神经元兴奋抑制,注意缺陷/多动障碍组。尽管基于快速傅立叶变换的θ功率仅与注意力缺陷/多动障碍组的临床症状相关,非周期性指数与整个样本的处理速度呈负相关。最后,非周期性指数与基于快速傅里叶变换的β功率相关。这些结果突出了神经频谱的周期性和非周期性成分作为评估注意力缺陷/多动障碍处理速度的指标的不同和互补贡献。未来的研究应进一步阐明周期性和非周期性成分在其他认知功能中的作用以及与临床状态的关系。
    Children with attention-deficit/hyperactivity disorder show deficits in processing speed, as well as aberrant neural oscillations, including both periodic (oscillatory) and aperiodic (1/f-like) activity, reflecting the pattern of power across frequencies. Both components were suggested as underlying neural mechanisms of cognitive dysfunctions in attention-deficit/hyperactivity disorder. Here, we examined differences in processing speed and resting-state-Electroencephalogram neural oscillations and their associations between 6- and 12-year-old children with (n = 33) and without (n = 33) attention-deficit/hyperactivity disorder. Spectral analyses of the resting-state EEG signal using fast Fourier transform revealed increased power in fronto-central theta and beta oscillations for the attention-deficit/hyperactivity disorder group, but no differences in the theta/beta ratio. Using the parameterization method, we found a higher aperiodic exponent, which has been suggested to reflect lower neuronal excitation-inhibition, in the attention-deficit/hyperactivity disorder group. While fast Fourier transform-based theta power correlated with clinical symptoms for the attention-deficit/hyperactivity disorder group only, the aperiodic exponent was negatively correlated with processing speed across the entire sample. Finally, the aperiodic exponent was correlated with fast Fourier transform-based beta power. These results highlight the different and complementary contribution of periodic and aperiodic components of the neural spectrum as metrics for evaluation of processing speed in attention-deficit/hyperactivity disorder. Future studies should further clarify the roles of periodic and aperiodic components in additional cognitive functions and in relation to clinical status.
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  • 文章类型: Journal Article
    药物引起的心脏毒性的鉴定仍然是一个具有深远的临床和经济影响的紧迫挑战。经常导致患者伤害和资源密集型药物召回。目前的方法,包括体内和体外模型,在准确鉴定心脏毒性物质方面有严重的局限性。开创了这些传统技术的范式转变,我们的研究提出了两个基于深度学习的框架,STFT-CNN和SST-CNN,以显著提高的准确性和可靠性评估心脏毒性。利用诱导多能干细胞衍生的心肌细胞(iPSC-CM)的力量作为更人类相关的细胞模型,我们通过阻抗测量记录机械跳动信号。这些时间信号通过先进的变换技术转换成丰富的二维表示,特别是短时傅里叶变换(STFT)和同步压缩变换(SST)。这些转换后的数据被输入到拟议的框架中进行综合分析,包括药物类型分类,浓度分类,心脏毒性分类,和新药鉴定。与递归神经网络(RNN)和一维卷积神经网络(1D-CNN)等传统模型相比,SST-CNN在药物类型分类方面提供了98.55%的令人印象深刻的测试准确性,在区分心脏毒性和非心脏毒性药物方面提供了99%的准确性。它的可行性进一步强调了恒星的98.5%的平均精度用于各种浓度的分类,我们提出的框架的优越性强调了它们在彻底改变药物安全性评估方面的前景。具有可扩展性的潜力,它们代表了药物安全性评估的重大飞跃,提供了一条通往更强大的道路,高效,和人类相关的心脏毒性评估。
    The identification of drug-induced cardiotoxicity remains a pressing challenge with far-reaching clinical and economic ramifications, often leading to patient harm and resource-intensive drug recalls. Current methodologies, including in vivo and in vitro models, have severe limitations in accurate identification of cardiotoxic substances. Pioneering a paradigm shift from these conventional techniques, our study presents two deep learning-based frameworks, STFT-CNN and SST-CNN, to assess cardiotoxicity with markedly improved accuracy and reliability. Leveraging the power of induced pluripotent stem cell-derived cardiomyocytes (iPSC-CMs) as a more human-relevant cell model, we record mechanical beating signals through impedance measurements. These temporal signals were converted into enriched two-dimensional representations through advanced transformation techniques, specifically short-time Fourier transform (STFT) and synchro-squeezing transform (SST). These transformed data are fed into the proposed frameworks for comprehensive analysis, including drug type classification, concentration classification, cardiotoxicity classification, and new drug identification. Compared to traditional models like recurrent neural network (RNN) and 1-dimensional convolutional neural network (1D-CNN), SST-CNN delivered an impressive test accuracy of 98.55% in drug type classification and 99% in distinguishing cardiotoxic and noncardiotoxic drugs. Its feasibility is further highlighted with a stellar 98.5% average accuracy for classification of various concentrations, and the superiority of our proposed frameworks underscores their promise in revolutionizing drug safety assessments. With a potential for scalability, they represent a major leap in drug safety assessments, offering a pathway to more robust, efficient, and human-relevant cardiotoxicity evaluations.
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  • 文章类型: Journal Article
    这项研究的重点是通过将门控递归单元(GRU)集成到图神经网络(GNN)中来提高流行病时间序列数据预测的精度,形成GRGNN。通过与七种常用的预测方法进行比较,验证了引入GRU(门控递归单元)的GNN(图形神经网络)网络的准确性。
    GRGNN方法涉及使用通过GRU(门控递归单位)的积分改进的GNN(图形神经网络)网络的多变量时间序列预测。此外,介绍了图形傅里叶变换(GFT)和离散傅里叶变换(DFT)。GFT捕获频谱域中的序列间相关性,而DFT将数据从时域转换到频域,揭示时间节点相关性。在GFT和DFT之后,疫情数据通过频域中的一维卷积和门控线性回归进行预测,频谱域中的图卷积,和时域中的GRU(门控递归单位)。采用GFT和DFT的逆变换,并在通过全连接层后获得最终预测。对三个数据集进行评估:38个非洲国家和42个欧洲国家的COVID-19数据集,和来自Kaggle的20个匈牙利地区的水痘数据集。度量包括平均均方根误差(ARMSE)和平均平均绝对误差(AMAE)。
    对于非洲COVID-19数据集和匈牙利水痘数据集,在各种预测步长上,GRGNN始终优于ARMSE和AMAE中的其他方法。即使在扩展的预测步骤中,也可以获得最佳结果,突出模型的健壮性。
    GRGNN被证明在预测流行病时间序列数据方面具有很高的准确性,展示其在流行病监测和预警应用中的潜力。然而,需要进一步的讨论和研究,以完善其应用和判断方法,强调在这一领域进行探索和研究的持续需要。
    UNASSIGNED: This study focuses on enhancing the precision of epidemic time series data prediction by integrating Gated Recurrent Unit (GRU) into a Graph Neural Network (GNN), forming the GRGNN. The accuracy of the GNN (Graph Neural Network) network with introduced GRU (Gated Recurrent Units) is validated by comparing it with seven commonly used prediction methods.
    UNASSIGNED: The GRGNN methodology involves multivariate time series prediction using a GNN (Graph Neural Network) network improved by the integration of GRU (Gated Recurrent Units). Additionally, Graphical Fourier Transform (GFT) and Discrete Fourier Transform (DFT) are introduced. GFT captures inter-sequence correlations in the spectral domain, while DFT transforms data from the time domain to the frequency domain, revealing temporal node correlations. Following GFT and DFT, outbreak data are predicted through one-dimensional convolution and gated linear regression in the frequency domain, graph convolution in the spectral domain, and GRU (Gated Recurrent Units) in the time domain. The inverse transformation of GFT and DFT is employed, and final predictions are obtained after passing through a fully connected layer. Evaluation is conducted on three datasets: the COVID-19 datasets of 38 African countries and 42 European countries from worldometers, and the chickenpox dataset of 20 Hungarian regions from Kaggle. Metrics include Average Root Mean Square Error (ARMSE) and Average Mean Absolute Error (AMAE).
    UNASSIGNED: For African COVID-19 dataset and Hungarian Chickenpox dataset, GRGNN consistently outperforms other methods in ARMSE and AMAE across various prediction step lengths. Optimal results are achieved even at extended prediction steps, highlighting the model\'s robustness.
    UNASSIGNED: GRGNN proves effective in predicting epidemic time series data with high accuracy, demonstrating its potential in epidemic surveillance and early warning applications. However, further discussions and studies are warranted to refine its application and judgment methods, emphasizing the ongoing need for exploration and research in this domain.
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  • 文章类型: Journal Article
    对于束敏感生物标本的低温电子层析成像(cryo-ET),通常使用平面样品几何形状。当样品倾斜时,样品沿电子束方向的有效厚度增加,信噪比随之降低,限制信息在高倾斜角度的传输。此外,可以收集数据的倾斜范围受到各种样本环境约束的组合的限制,包括物镜极片中的有限空间和可能使用固定导电编织物来冷却样品。因此,大多数倾斜系列限制在±70°的最大值,导致傅里叶空间中缺失的楔形物的存在。在没有缺失楔形的情况下获取低温ET数据,例如,使用圆柱形样品几何形状,因此,对于低对称性结构如细胞器或囊泡的体积分析具有吸引力,裂解事件,无法通过平均技术补偿丢失信息的孔形成或细丝。无论几何形状如何,电子束损伤的标本是一个问题,获取的第一个图像将传递更多的高分辨率信息比最后获得。在傅立叶空间中的较高采样与避免对样品的光束损坏之间也存在固有的折衷。最后,必须使用足够的电子注量来对准倾斜图像,这意味着该注量需要在少量图像上进行分割;因此,数据采集的顺序也是一个需要考虑的因素。这里,描述和模拟了n螺旋倾斜方案,该方案使用重叠和交错的倾斜系列来最大限度地利用支柱几何形状,允许整个支柱体积被重建为一个单元。还评估了三种相关的倾斜方案,这些方案将用于cryo-ET的连续和经典剂量对称倾斜方案扩展到支柱样品,以能够收集所有空间频率上的各向同性信息。提出了一种四倍剂量对称方案,该方案在均匀的信息传递和数据采集的复杂性之间提供了实际的折衷。
    For cryo-electron tomography (cryo-ET) of beam-sensitive biological specimens, a planar sample geometry is typically used. As the sample is tilted, the effective thickness of the sample along the direction of the electron beam increases and the signal-to-noise ratio concomitantly decreases, limiting the transfer of information at high tilt angles. In addition, the tilt range where data can be collected is limited by a combination of various sample-environment constraints, including the limited space in the objective lens pole piece and the possible use of fixed conductive braids to cool the specimen. Consequently, most tilt series are limited to a maximum of ±70°, leading to the presence of a missing wedge in Fourier space. The acquisition of cryo-ET data without a missing wedge, for example using a cylindrical sample geometry, is hence attractive for volumetric analysis of low-symmetry structures such as organelles or vesicles, lysis events, pore formation or filaments for which the missing information cannot be compensated by averaging techniques. Irrespective of the geometry, electron-beam damage to the specimen is an issue and the first images acquired will transfer more high-resolution information than those acquired last. There is also an inherent trade-off between higher sampling in Fourier space and avoiding beam damage to the sample. Finally, the necessity of using a sufficient electron fluence to align the tilt images means that this fluence needs to be fractionated across a small number of images; therefore, the order of data acquisition is also a factor to consider. Here, an n-helix tilt scheme is described and simulated which uses overlapping and interleaved tilt series to maximize the use of a pillar geometry, allowing the entire pillar volume to be reconstructed as a single unit. Three related tilt schemes are also evaluated that extend the continuous and classic dose-symmetric tilt schemes for cryo-ET to pillar samples to enable the collection of isotropic information across all spatial frequencies. A fourfold dose-symmetric scheme is proposed which provides a practical compromise between uniform information transfer and complexity of data acquisition.
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  • 文章类型: Journal Article
    背景:由于缺乏资源,在医院环境中(根据IEC标准的规定)很难确定MTF。
    目的:这项工作的目的是提出一种定量方法,用于从条形图案的图像中获得数字乳房X线摄影系统的点扩散函数(PSF)和调制传递函数(MTF)。
    方法:该方法基于在条形图案的图像上测量系统的对比度传递函数(CTF)。此外,提出了PSF的理论模型,通过与方波的卷积(条形图案的数学模拟),可以从中获得系统的理论CTF。通过一个迭代过程,PSF模型的自由参数变化,直到实验CTF与卷积计算得出的一致。一旦获得系统的PSF,我们通过傅里叶变换来计算MTF。已将从模型PSF计算的MTF与使用过采样过程从65μm直径的金线的图像计算的MTF进行了比较。
    结果:已经计算了三个数字乳腺摄影系统(DMS1,DMS2和DMS3)的CTF,用PSF模型获得的CTF没有发现超过5%的差异。MTF的比较向我们展示了PSF模型的良好性。
    结论:提出的获得PSF和MTF的方法是一种简单易用的方法,这不需要复杂的配置或使用难以在医院世界中访问的幻影。此外,它可用于计算其他感兴趣的量值,例如归一化噪声功率谱(NNPS)和检测量子效率(DQE)。
    Background.The MTF has difficulties being determined (according to the provisions of the IEC standards) in the hospital setting due to the lack of resources.Purpose.The objective of this work is to propose a quantitative method for obtaining the point spread function (PSF) and the modulation transfer function (MTF) of a digital mammography system from an image of a bar pattern.Methods.The method is based on the measurement of the contrast transfer function (CTF) of the system over the image of the bar pattern. In addition, a theoretical model for thePSFis proposed, from which the theoreticalCTFof the system is obtained by means of convolution with a square wave (mathematical simulation of the bar pattern). Through an iterative process, the free parameters of thePSFmodel are varied until the experimentalCTFcoincides with the one calculated by convolution. Once thePSFof the system is obtained, we calculate theMTFby means of its Fourier transform. TheMTFcalculated from the modelPSFhave been compared with those calculated from an image of a 65μm diameter gold wire using an oversampling process.Results.TheCTFhas been calculated for three digital mammographic systems (DMS 1, DMS 2 and DMS 3), no differences of more than 5 % were found with the CTF obtained with the PSF model. The comparison of theMTFshows us the goodness of thePSFmodel.Conclusions.The proposed method for obtainingPSFandMTFis a simple and accessible method, which does not require a complex configuration or the use of phantoms that are difficult to access in the hospital world. In addition, it can be used to calculate other magnitudes of interest such as the normalized noise power spectrum (NNPS) and the detection quantum efficiency (DQE).
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  • 文章类型: Journal Article
    傅里叶谐波分析(FHA)是一种可靠的方法,用于识别精子核形状的微小变化,这些变化表明生育力降低。本研究旨在通过精子的FHA开发Nili-Ravi水牛公牛的生育力预测模型。在实验I中,FHA技术是标准化的,测量了水牛平均精子核周长,并构建了水牛精子核形状图。水牛公牛的精子(n=10)用YOYO-1和Hoechst-33342染色,以区分活的和死的,使用相衬和荧光显微镜捕获数字图像。通过ImageJ软件分析图像并评估100个精子/公牛。结果描述为平均谐波振幅(mharm)的平均值±SEM值,偏度谐波振幅(skharm),傅立叶频率0-5的峰度谐波振幅(kurharm)和方差谐波振幅(varharm)以及水牛公牛精子的笛卡尔和极坐标图。在实验二,建立了基于水牛精子FHA的生育力预测模型。低精液样本(n=6),研究了中等(n=3)和高(n=8)生育力公牛的精子FHA,并产生了谐波振幅(HA)。首先,为了确定活的和死的精子群体是否具有独特的细胞核形状分布;平均值,偏斜度,评估了17头公牛的1700只活精子和1294只死精子的峰度和方差HA0-5。T检验表示mharm0的差异(2.363±0.01与2.439±0.02),skharm0(-0.0002±0.07vs.-0.266±0.09),kurharm0(-0.156±0.07vs.0.260±0.18),kurharm2(0.142±0.11vs.1.031±0.32)和varharm4(0.109±0.00vs.0.082±0.00)的活vs.精子死亡人数(p<0.05)。因此,进一步评估了100只活精子/公牛的平均值,偏斜度,高(n=6)和低生育率(n=6)组之间的峰度和方差HA0-5值。T检验结果显示mharm2的值较高(0.739±0.01vs.0.686±0.00),mharm4(0.105±0.001vs.0.007±0.001),和skharm0(0.214±0.109vs.-0.244±0.097)inhighvs.低生育率组(p<0.05)。下一步,通过判别分析获得了高生育率和低生育率组之间5种显著不同的判别组合.总之,mharm4,skharm0和varharm2正确地将91.7%的公牛识别为各自的生育组,交叉验证后,典型相关值为0.928。
    Fourier harmonic analysis (FHA) is a robust method for identification of minute changes in sperm nuclear shape that are indicative of reduced fertility. The current study was designed to develop a fertility prediction model for Nili-Ravi buffalo bulls through FHA of sperm. In experiment I, FHA technique was standardized, average sperm nuclear perimeter was measured and sperm nuclear shape plot of buffalo bull was constructed. Sperm of buffalo bulls (n = 10) were stained with YOYO-1 and Hoechst-33342 to differentiate live and dead, and digital images were captured using phase contrast and fluorescent microscopy. The images were analyzed by ImageJ software and 100 sperm/bull were evaluated. The results are described as mean ± SEM values of mean harmonic amplitude (mharm), skewness harmonic amplitude (skharm), kurtosis harmonic amplitude (kurharm) and variance harmonic amplitude (varharm) at Fourier frequencies 0-5 along with the cartesian and polar coordinate plots of buffalo bull sperm. In experiment II, a fertility prediction model was developed based on FHA of buffalo bull sperm. Semen samples of low (n = 6), medium (n = 3) and high (n = 8) fertility bulls were investigated for FHA of sperm and harmonic amplitudes (HA) were generated. Firstly, to determine if live and dead sperm population have unique nuclear shape distribution; the mean, skewness, kurtosis and variance HA 0-5 of 1700 live and 1294 dead spermatozoa of 17 bulls were evaluated. T-test signified a difference in the mharm0 (2.363 ± 0.01 vs. 2.439 ± 0.02), skharm0 (-0.0002 ± 0.07 vs. -0.266 ± 0.09), kurharm0 (-0.156 ± 0.07 vs. 0.260 ± 0.18), kurharm2 (0.142 ± 0.11 vs. 1.031 ± 0.32) and varharm4 (0.109 ± 0.00 vs. 0.082 ± 0.00) of live vs. dead sperm population (p < 0.05). Therefore, 100 live sperm/bull were further evaluated for mean, skewness, kurtosis and variance HA 0-5 values among high (n = 6) and low-fertility (n = 6) groups. Results of T-test showed higher values of mharm2 (0.739 ± 0.01 vs. 0.686 ± 0.00), mharm4 (0.105 ± 0.001 vs. 0.007 ± 0.001), and skharm0 (0.214 ± 0.109 vs. -0.244 ± 0.097) in high vs. low-fertility group (p < 0.05). In next step, five significantly different combinations of discriminant measures between high and low-fertility groups were obtained by discriminant analysis. In conclusion, mharm4, skharm0 and varharm2 correctly identified 91.7 % of bulls into their respective fertility groups, and upon cross validation the value of the canonical correlation was 0.928.
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  • 文章类型: Journal Article
    高分辨率质谱(HRMS)是一种用于表征和定量复杂生物混合物的强大技术,与几个应用程序,包括临床监测和组织成像。然而,这些医疗和制药应用正在推动现代HRMS技术的分析极限,需要仪器或数据处理方法的进一步发展。这里,我们展示了质谱(iFAMS)软件的交互式傅立叶变换分析的新进展,包括Gábor变换(GT)在蛋白质定量中的首次应用。新添加的自动化工具从最少的用户输入中检测信号,并应用阈值进行信号选择,反卷积,和基线校正,以提高反卷积的客观性和可重复性。添加了其他工具以改善高度复杂或拥塞的质谱的反卷积,并在此首次进行了演示。“Gábor切片器”使用户能够探索Gábor频谱图中的趋势,瞬时离子质量估计精确到10Da。电荷调节器允许准确的电荷状态分配和快速调整,如果必要的容易视觉确认。反卷积细化利用同位素解析数据的第二GT来去除常见的反卷积伪影。为了评估iFAMS的反卷积质量,使用UniDec和AgilentMassHunterBioConfirm中的MaxEnt实现等其他算法对解卷积进行了多次比较。最后,展示了iFAMS新添加的批处理和定量功能,并将其与常见的提取离子色谱方法进行了比较。
    High-resolution mass spectrometry (HRMS) is a powerful technique for the characterization and quantitation of complex biological mixtures, with several applications including clinical monitoring and tissue imaging. However, these medical and pharmaceutical applications are pushing the analytical limits of modern HRMS techniques, requiring either further development in instrumentation or data processing methods. Here, we demonstrate new developments in the interactive Fourier-transform analysis for mass spectrometry (iFAMS) software including the first application of Gábor transform (GT) to protein quantitation. Newly added automation tools detect signals from minimal user input and apply thresholds for signal selection, deconvolution, and baseline correction to improve the objectivity and reproducibility of deconvolution. Additional tools were added to improve the deconvolution of highly complex or congested mass spectra and are demonstrated here for the first time. The \"Gábor Slicer\" enables the user to explore trends in the Gábor spectrogram with instantaneous ion mass estimates accurate to 10 Da. The charge adjuster allows for easy visual confirmation of accurate charge state assignments and quick adjustment if necessary. Deconvolution refinement utilizes a second GT of isotopically resolved data to remove common deconvolution artifacts. To assess the quality of deconvolution from iFAMS, several comparisons are made to deconvolutions using other algorithms such as UniDec and an implementation of MaxEnt in Agilent MassHunter BioConfirm. Lastly, the newly added batch processing and quantitation capabilities of iFAMS are demonstrated and compared to a common extracted ion chromatogram approach.
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