光谱数据解析中的变量筛选方法

如何从海量或高维数据中“提纯”出有用的信息,这是当前数据分析面临的一个巨大的挑战,也是当前研究的一个热点。变量筛选技术能够从众多、复杂的量测数据中提取出特征信息变量,达到简化多元模型乃至提高模型预测性能等目的。在光谱分析中,来自噪声等诸多因素的影响,量测数据会不可避免地包含干扰和无关信息变量,以及变量间存在的多重共线性,这些都会影响模型的稳健性和预测能力。近年来变量（波长）筛选方法在光谱解析领域的研究与应用中取得了较大的进展。结合国内外相关研究文献和作者的研究体会,不仅仅综述了近红外光谱,还综述了中红外光谱、拉曼光谱等众多筛选变量的方法的提出、特点、发展、类别、比较和近五年来在不同领域的应用进展。其中,评价变量重要性的参数及其标准或阈值的选择、搜索变量的策略和途径是变量筛选方法的关键。而且每种方法都具有各自的优势和局限性,实际使用中要根据方法自身特点结合目标体系的特征选择合适的方法。重点内容：（1）对比了光谱数据分析中常用的波长筛选和波段筛选方法;（2）对比了基于PLS模型参数的不同变量筛选方法的原理和特点;（3）根据搜索和筛选变量策略的不同将变量筛选方法进行分类评述。最后,围绕在解析实际复杂体系中变量筛选方法出现的过拟合、不稳定等问题进行了讨论并提出相应的解决措施,同时对变量筛选方法的研究趋势、发展前景和应用方向进行了展望。其中,新的评价变量重要性的判据和搜索变量的策略等工作仍需要展开深入地研究。期望本综述能够对光谱变量筛选的后续研究及应用起到积极的推动作用。     

基于麻雀搜索算法的土壤重金属X射线荧光光谱重叠峰解析

近年来随着土壤重金属污染的加剧,和人们环境意识的逐渐提高,科研人员对快速检测土壤重金属含量方法的研究正在不断深化。目前,X射线荧光分析法(XRF)是广泛应用于土壤重金属污染检测的方法。但由于X射线荧光光谱仪的能量分辨率有限,而一些重金属元素的荧光产额较低,一些元素的相邻谱峰出现了重叠现象。针对XRF法中元素相邻谱峰的重叠问题,提出了一种基于麻雀搜索算法(SSA)的光谱重叠峰解析方法。首先,将从河北保定地区采样得到的土壤,制备出不同含水率、不同重金属元素含量的样本并用X射线荧光光谱仪获取原始光谱数据。接着,对光谱数据进行预处理,采用谱聚类算法剔除异常光谱样本,采用Savitzky-Golay五点二次去噪法和线性本底法完成对光谱的去噪和本底扣除,并对光谱净计数用随机数法生成大量模拟光谱数据,以备后续算法使用。然后,用期望最大化法(EM)对重叠峰进行初步解析,首先设置EM算法的初始参数,并将生成的模拟光谱数据代入EM算法,当达到迭代次数时,即可初步得到高斯混合模型(GMM)中各高斯峰的期望、方差和权重参数。但由于EM算法容易受初始参数设置的影响,且易陷入局部最优而导致结果不准确,还需对EM算法进一步优化。本研究采用SSA对GMM的各参数进行全局优化,在设置SSA算法的基本参数后,将100组由EM算法得到的参数作为该算法的初始种群,并设置合适的适应度函数,通过迭代,最终得到全局最优参数,实现了重叠峰的分解。SSA受参数设置的影响较小,相比于一些传统的优化算法,如遗传算法(GA)、蚁群算法(ACO)、粒子群算法(PSO)等,具有收敛速度快、不易陷入局部最优的特点,因此,采用此算法,可以达到较好的优化效果。通过对重叠峰解析结果的分析表明,该算法可在较少的迭代次数下得到较准确的解析结果,可广泛应用于能谱重叠峰解析。     

二维量子随机行走及其物理实现

近年来量子随机行走相关课题因其非经典的特性,已经成为越来越多科研人员的研究热点。这篇文章中我们回顾了一维经典随机行走和一维量子随机行走模型,并且在分析两种二维经典随机行走模型的基础上,我们构建二维量子随机行走模型。通过对随机行走者的位置分布标准差的计算,我们可以证明基于这种二维量子随机行走模型的算法优于其他上述随机行走。除此之外,我们提出一个利用线性光学方法的实验方案,实现这种二维量子随机行走模型。     

Generalized resolution search

Difficult discrete optimization problems are often solved using a Branch-and-Bound approach. Resolution Search is an alternate approach proposed by Chvátal for 0–1 problems, allowing more flexibility in the search process. In this paper, we generalize the Resolution Search approach to any discrete problem.     

基于多步长梯度特征的红外弱小目标检测算法

针对低信噪比红外图像中弱小目标检测难的问题,在分析红外弱小目标各向梯度特征的基础上,提出了一种新的红外弱小目标检测算法.该算法基于红外弱小目标各向梯度均快速下降的特征,首先根据目标大小在待检测点上、下、左、右选取4个参考点,根据多步长下待检测点与参考点之间的最大梯度特征,判定潜在目标;然后通过连续3帧检测信息的融合,确...     

A three-phase method for identifying functionally related protein groups in weighted PPI networks

Identifying significant protein groups is of great importance for further understanding protein functions. This paper introduces a novel three-phase heuristic method for identifying such groups in weighted PPI networks. In the first phase a variable neighborhood search (VNS) algorithm is applied on a weighted PPI network, in order to support protein complexes by adding a minimum number of new PPIs. In the second phase proteins from different complexes are merged into larger protein groups. In the third phase these groups are expanded by a number of 2-level neighbor proteins, favoring proteins that have higher average gene co-expression with the base group proteins. Experimental results show that: (i) the proposed VNS algorithm outperforms the existing approach described in literature and (ii) the above-mentioned three-phase method identifies protein groups with very high statistical significance.     

Use of the bootstrap and permutation methods for a more robust variable importance in the projection metric for partial least squares regression

Bio-pharmaceutical manufacturing is a multifaceted and complex process wherein the manufacture of a single batch hundreds of processing variables and raw materials are monitored. In these processes, identifying the candidate variables responsible for any changes in process performance can prove to be extremely challenging. Within this context, partial least squares (PLS) has proven to be an important tool in helping determine the root cause for changes in biological performance, such as cellular growth or viral propagation. In spite of the positive impact PLS has had in helping understand bio-pharmaceutical process data, the high variability in measured response (Y) and predictor variables (X), and weak relationship between X and Y, has at times made root cause determination for process changes difficult. Our goal is to demonstrate how the use of bootstrapping, in conjunction with permutation tests, can provide avenues for improving the selection of variables responsible for manufacturing process changes via the variable importance in the projection (PLS-VIP) statistic. Although applied uniquely to the PLS-VIP in this article, the generality of the aforementioned methods can be used to improve other variable selection methods, in addition to increasing confidence around other estimates obtained from a PLS model.     

An algorithm to solve a quantile optimization problem with loss function having a separable structure,and its application to an aerospace problem

A quantile minimization problem with loss function having separable structure is considered. The distribution of the random parameters is assumed to be normal. To solve the problem, the confidence method and the sample average approximation method are used. Thus, the problem is reduced to a combinatorial one, which is solved by using the variable neighborhood search. The suggested algorithm is applied to optimization of runway area. Parameters of the runway are selected to minimize the area taking into account random wind speed.     

Initial Solution Generation and Diversified Variable Picking in Local Search for (Weighted) Partial MaxSAT

The (weighted) partial maximum satisfiability ((W)PMS) problem is an important generalization of the classic problem of propositional (Boolean) satisfiability with a wide range of real-world applications. In this paper, we propose an initialization and a diversification strategy to improve local search for the (W)PMS problem. Our initialization strategy is based on a novel definition of variables’ structural entropy, and it aims to generate a solution that is close to a high-quality feasible one. Then, our diversification strategy picks a variable in two possible ways, depending on a parameter: continuing to pick variables with the best benefits or focusing on a clause with the greatest penalty and then selecting variables probabilistically. Based on these strategies, we developed a local search solver dubbed ImSATLike, as well as a hybrid solver ImSATLike-TT, and experimental results on (weighted) partial MaxSAT instances in recent MaxSAT Evaluations show that they outperform or have nearly the same performances as state-of-the-art local search and hybrid competitors, respectively, in general. Furthermore, we carried out experiments to confirm the individual impacts of each proposed strategy.