Accelerated Nuclear Magnetic Resonance Spectroscopy with Deep Learning

Nuclear magnetic resonance (NMR) spectroscopy serves as an indispensable tool in chemistry and biology but often suffers from long experimental times. We present a proof‐of‐concept of the application of deep learning and neural networks for high‐quality, reliable, and very fast NMR spectra reconstruction from limited experimental data. We show that the neural network training can be achieved using solely synthetic NMR signals, which lifts the prohibiting demand for a large volume of realistic training data usually required for a deep learning approach.     

Transient pockets as mediators of gas molecules routes inside proteins: The case study of dioxygen pathway in homogentisate 1,2-dioxygenase and its implication in Alkaptonuria development

Alkaptonuria (AKU) is an ultra-rare disease caused by mutations in homogentisate 1,2-dioxygenase (HGD) enzyme, characterized by the loss of enzymatic activity and the accumulation of its substrate, homogentisic acid (HGA) in different tissues, leading to ochronosis and organ degeneration. Although the pathological effects of HGD mutations are largely studied, less is known about the structure of the enzyme, in particular the pathways for dioxygen diffusion to the active site, required for the enzymatic reaction, are still uninvestigated. In the present project, the combination of two in silico techniques, Molecular Dynamics (MD) simulation and Implicit Ligand Sampling (ILS), was used to delineate gas diffusion routes in HGD enzyme. A route from the central opening of the hexameric structure of the enzyme to the back of the active site trough the protein moiety was identified as the path for dioxygen diffusion, also overlapping with a transient pocket, which then assumes an important role in dioxygen diffusion. Along the route the sequence location of the missense variant E401Q, responsible for AKU development, was also found, suggesting such mutation to be conducive of enzymatic activity loss by altering the flow dynamics of dioxygen. Our in silico approach allowed also to delineate the route of HGA substrate to the active site, until now only supposed.     

Investigating aroma diversity combining purge‐and‐trap,comprehensive two‐dimensional gas chromatography,and mass spectrometry

Headspace gas chromatography is frequently used for aroma profiling thanks to its ability to naturally exploit the volatility of aroma compounds, and also to provide chemical information on sample composition. Its main advantages rely on simplicity, no use of solvent, amenability to automation, and the cleanliness of the extract. In the present contribution, the most effective sampling (dynamic extraction), separation (multidimensional gas chromatography), and detection (mass spectrometry) techniques for untargeted analysis are exploited in combination, showing their potential in unraveling aroma profiles in fruit beers. To complete the overall analytical process, a neat workflow for data analysis is discussed and used for the successful characterization and identification of five different beer flavors (berries, cherry, banana, apple, and peach). From the technical viewpoint, the coupling of purge‐and‐trap, comprehensive two‐dimensional gas chromatography, and mass spectrometry makes the global methodology unique, and it is for the first time discussed. A (low‐)flow modulation approach allowed for the full transfer into the second dimension with mass‐spectrometry compatible flow (< 7 mL/min), avoiding the need of splitting before detection and making the overall method sensitive (1.2–5.2‐fold higher signal to noise ratio compared to unmodulated gas chromatography conditions) and selective.     

Bounds on absorption times of directionally biased random sequences

A sequence of random variables X₀,X₁, … with values in {0, 1, …, n} representing a general finite-state stochastic process with absorbing state 0 is said to be directionally biased towards 0, if, for all j > 0, ϵ_j: = inf_k>0 {j − E[X_k | X_k−1 = j]} > 0. For such sequences, let t be the expected value of the time to absorption at 0. For a fixed set of biases, the least upper bound for this time can be computed with an algorithm requiring O(n²) steps. Simple upper bounds are described. In particular, t ≤ E[b_x0], where b_i = Σ_j≤i 1/¯ϵ_j and ¯ϵ_j = min_l≥j {ϵ_l}. If all ϵ_j ≤ ϵ_{j + 1} (so ¯ϵ_j = ϵ_j) and ϵ_n < 1, this bound for t is the best possible. For certain finite stochastic processes which we term conditionally independent of X₀ = i, b(i) bounds the expected time given X₀ = i. Similar results are given for lower bounds. The results of this paper were designed to be a useful tool for determining rates of convergence of stochastic optimization algorithms. © 1996 John Wiley & Sons, Inc.     

数字音频产品音频特性的基本测量方法

介绍了激光唱机和数字功率放大器等数字音频产品的音频特性及其测量方法,并详细讨论了在测试过程中如何选取和设置带通滤波器、低通滤波器和fs/2带通滤波器。     

星载SAR DPCMAB技术的方位向非均匀采样研究

在星载SAR分离相位中心方位多波束(DPCMAB)系统中,发射脉冲盲区和星下点回波盲区的存在会引起方位向非均匀采样,从而在方位向冲激响应的主瓣两侧产生不期望的尖峰。该文采用Spectral-Fit法和时域重构法在不影响图像性能的基础上,消除了非均匀采样带来的影响。最后通过对两者运算量的分析,指出时域重构法优于Spectral-Fit法。     

Frequency estimation of sinusiode from wideband using sub-Nyquist sampling

A novel frequency estimation algorithm for wideband signal with sub-Nyquist sampling is proposed in this paper. With the aid of information provided by the auxiliary delayed sampling channel and the aliased frequency estimation for wideband signal with sub-Nyquist sampling, the frequency aliasing due to sub-Nyquist sampling can be solved. This method can reduce the complexity of the overall hardware at the cost of an auxiliary sampling channel. Furthermore, in order to alleviate the computation burden for its practicability, a more simplified algorithm is put forward and its validity is proved by our numerical simulation results. The Cramer-Rao Lower Bound （CRLB） of the frequency estimation is also derived at the end of this paper.     

振荡Robin混合边值齐次化问题

该文研究了振荡Robin混合边值齐次化问题解的收敛率.该工作的困难之处在于Robin边值上出现的振荡因子以及边界交叉项的处理.该文利用对偶方法巧妙得对振荡积分进行了估计.文中建立了解的H1和L2收敛率,所得结果明显地依赖于维数.该文可以视为将对偶方法和光滑算子,延拓到处理振荡Robin混合边值问题的情形.     

基于变行频采样的红外图像重建技术研究

为了使一些单元或线列探测器获得的扫描数据含有相应的空间信息,进而提高获得红外热像的分辨率,提出了圆锥扫描机制下基于变行频采样机理的红外图像完整重建策略。结合圆锥扫描机制下变行频采样的运动特性、优点和采样机理,通过补场搜索重建了导弹架上捕获模式下的完整红外图像。利用空间基准参量,通过计算机仿真给出了变行频采样示意图和重建图像。仿真过程表明这种技术能够有效避免因导弹自旋造成的单场边缘行采样稀疏的缺点,而获得较高分辨率的红外图像。这种技术在投入相对较低的情况下,为目标检测和跟踪研究提供可靠的数据源,具有很好的应用前景。     

异步取样在光数字信号监测中的应用

报道了2．5Gb／s光数字信号的异步取样实验,并通过软同步算法,得到了待测光数字信号眼图、Q值和误码率（BER）,实验结果与采用高速示波器测量的结果较为一致。通过异步取样结合数据的软同步算法,具有实现更高速率光数字信号在线监测的潜力。