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501.
Marco Ciulu Elisa Oertel Rosanna Serra Roberta Farre Nadia Spano Marco Caredda Luca Malfatti Gavino Sanna 《Molecules (Basel, Switzerland)》2021,26(1)
Nowadays, the mislabeling of honey floral origin is a very common fraudulent practice. The scientific community is intensifying its efforts to provide the bodies responsible for controlling the authenticity of honey with fast and reliable analytical protocols. In this study, the classification of various monofloral honeys from Sardinia, Italy, was attempted by means of ATR-FTIR spectroscopy and random forest. Four different floral origins were considered: strawberry-tree (Arbutus Unedo L.), asphodel (Asphodelus microcarpus), thistle (Galactites tormentosa), and eucalyptus (Eucalyptus calmadulensis). Training a random forest on the infrared spectra allowed achieving an average accuracy of 87% in a cross-validation setting. The identification of the significant wavenumbers revealed the important role played by the region 1540–1175 cm−1 and, to a lesser extent, the region 1700–1600 cm−1. The contribution of the phenolic fraction was identified as the main responsible for this observation. 相似文献
502.
Andrea Cesari Federica Balzano Gloria Uccello Barretta Alessandra Recchimurzo 《Molecules (Basel, Switzerland)》2021,26(21)
Partially and exhaustively methylated β-cyclodextrins [(2-methyl)-β-CD (MCD), heptakis-(2,6-di-O-methyl)-β-CD (DIMEB), and heptakis-(2,3,6-tri-O-methyl)-β-CD (TRIMEB)] have been compared in the hydrolysis and enantiodiscrimination of benzodiazepine derivative (R)- or (S)-oxazepam hemisuccinate (OXEMIS), using nuclear magnetic resonance (NMR) spectroscopy as an investigation tool. After 6 h, MCD induced an 11% hydrolysis of OXEMIS, remarkably lower in comparison with underivatized β-CD (48%), whereas no hydrolysis was detected in the presence of DIMEB or TRIMEB after 24 h. DIMEB showed greater ability to differentiate OXEMIS enantiomers in comparison to TRIMEB, by contrast MCD did not produce any splitting of racemic OXEMIS resonances. Both enantiomers of OXEMIS underwent deep inclusion of their phenyl pendant into cyclodextrins cavities from their wider rims, but tighter complexes were formed by DIMEB with respect to TRIMEB. 相似文献
503.
Lukas Hleba Miroslava Hlebova Anton Kovacik Jana Petrova Zuzana Maskova Juraj Cubon Peter Massanyi 《Molecules (Basel, Switzerland)》2022,27(22)
Aflatoxin B1 (AFB1) is one of the most toxic mycotoxins. One of the producers of AFB1 is Aspergillus flavus. Therefore, its rapid identification plays a key role in various sectors of the food and feed industry. MALDI-TOF mass spectrometry is one of the fastest and most accurate methods today. Therefore, the aim of this research was to develop the rapid identification of producing and non-producing strains of A. flavus based on the entire mass spectrum. To accomplish the main goal a different confirmatory MALDI-TOF MS and TLC procedures such as direct AFB1 identification by scraping from TLC plates, A. flavus mycelium, nutrient media around A. flavus growth, and finally direct AFB1 identification from infected wheat and barley grains had to be conducted. In this experiment, MALDI-TOF mass spectrometry with various modifications was the main supporting technology. All confirmatory methods confirmed the presence of AFB1 in the samples of aflatoxin-producing strains of A. flavus and vice versa; AFB1 was not detected in the case of non-producing strains. Entire mass spectra (from 2 to 20 kDa) of aflatoxin-producing and non-producing A. flavus strains were collected, statistically analyzed and clustered. An in-depth analysis of the obtained entire mass spectra showed differences between AFB1-producing and non-producing strains of A. flavus. Statistical and cluster analysis divided AFB1-producing and non-producing strains of A. flavus into two monasteries. The results indicate that it is possible to distinguish between AFB1 producers and non-producers by comparing the entire mass spectra using MALDI-TOF MS. Finally, we demonstrated that if there are established local AFB1-producing and non-producing strains of A. flavus, the entire mass spectrum database identification of aflatoxigenic A. flavus strains can be even faster and cheaper, without the need to identify the toxin itself. 相似文献
504.
《Arabian Journal of Chemistry》2022,15(12):104281
Quality control of traditional Chinese medicine (TCM) should be linked with the authentication and efficacy of TCM. Selaginella tamariscina is a frequently used traditional Chinese herbal medicine. However, its quality control is still difficult due to its multiple adulterants. We established quality markers (Q-markers) of S. tamariscina by using metabolomics, molecular networking and network pharmacology to improve the authenticity study and quality control of S. tamariscina. In this study, ultra high performance liquid chromatography-mass spectrum (UHPLC-MS) coupled with multivariate statistical analyses was applied to distinguish between S. tamariscina samples and their confusing adulterants. Principal component analysis, hierarchical clustering analysis (PCA), hierarchical clustering analysis (HCA) and partial least squares discriminant analysis (PLS-DA) were employed to screen the distinguishing markers from S. tamariscina samples and their adulterants. The top-2 distinguishing markers were isolated from S. tamariscina and identified by molecular networking together with nuclear magnetic resonance spectroscopy (NMR). Network pharmacology predicted the bioactivity and cytotoxicity of the top-2 distinguishing markers. The top-2 distinguishing markers were adopted as Q-markers of S. tamariscina for content determination. Based on the results of ultra performance liquid chromatography-quardrupole-time of flight mass spectrometry (UHPLC-QTOF-MS) metabolomics, we revealed that selaginellins could only be detected in S. tamariscina samples and contributed greatly to discriminating S. tamariscina samples from their confused species. The top-2 distinguishing markers were isolated and purified from S. tamariscina extract. Then, they were further identified as selaginellin and selaginellin A by molecular networking and NMR. Network pharmacology predicted the antitumor activity of selaginellin and selaginellin A, while the cytotoxicity assay verified their bioactivity. In conclusion, selaginellin and selaginellin A were selected as Q-markers for the determination and quality evaluation of S. tamariscina based on ultra performance liquid chromatography-triple quadrupole tandem mass spectrometry (UHPLC-QQQ-MS). The ranges of the concentrations of selaginellin and selaginellin A were 41.57–44.89 μg/g and 15.09–16.75 μg/g, respectively. This study provides a novel strategy combining Ultra performance liquid chromatography mass spectrometry based (UHPLC-MS-based) metabolomics with molecular networking for rapid species identification of S. tamariscina and discovery of the Q-markers of TCM. 相似文献
505.
We examined the ability of two human cytosolic transaminases, aspartate aminotransferase (GOT1) and alanine aminotransferase (GPT), to transform their preferred substrates whilst discriminating against similar metabolites. This offers an opportunity to survey our current understanding of enzyme selectivity and specificity in a biological context. Substrate selectivity can be quantitated based on the ratio of the kcat/KM values for two alternative substrates (the ‘discrimination index’). After assessing the advantages, implications and limits of this index, we analyzed the reactions of GOT1 and GPT with alternative substrates that are metabolically available and show limited structural differences with respect to the preferred substrates. The transaminases’ observed selectivities were remarkably high. In particular, GOT1 reacted ~106-fold less efficiently when the side-chain carboxylate of the ’physiological’ substrates (aspartate and glutamate) was replaced by an amido group (asparagine and glutamine). This represents a current empirical limit of discrimination associated with this chemical difference. The structural basis of GOT1 selectivity was addressed through substrate docking simulations, which highlighted the importance of electrostatic interactions and proper substrate positioning in the active site. We briefly discuss the biological implications of these results and the possibility of using kcat/KM values to derive a global measure of enzyme specificity. 相似文献
506.
507.
This paper considers the model discrimination problem among a finite number of models in safety–critical systems that are subjected to constraints that can be disjunctive and where state and input constraints can be coupled with each other. In particular, we consider both the optimal input design problem for active model discrimination that is solved offline as well as the online passive model discrimination problem via a model invalidation framework. To overcome the issues associated with non-convex and generalized semi-infinite constraints due to the disjunctive and coupled constraints, we propose some techniques for reformulating these constraints in a computationally tractable manner by leveraging the Karush–Kuhn–Tucker (KKT) conditions and introducing binary variables, thus recasting the active and passive model discrimination problems into tractable mixed-integer linear/quadratic programming (MILP/MIQP) problems. When compared with existing approaches, our method is able to obtain the optimal solution and is observed in simulations to also result in less computation time. Finally, we demonstrate the effectiveness of the proposed active model discrimination approach for estimating driver intention with disjunctive safety constraints and state–input coupled curvature constraints, as well as for fault identification. 相似文献
508.
高寒草甸毒草化是青藏高原草地生态系统面临的主要问题之一。高寒草甸毒草分类技术对草地群落的变化具有及时监测和科学防控的重要意义。近年来,毒草种类及危害面积急剧增加,传统人工实地调查耗时费力、调查结果代表性差。同时毒草在地域分布上具有一定的差异性,依靠人力难以实现大面积调查。高光谱遥感技术凭借分辨率高、波段多、图谱合一等特点,在毒草精细分类中表现出巨大的优势,可满足快速、准确、大尺度获取毒草发生面积的需求。已有学者对草地植物的光谱反射特征开展了研究,证明采用植物光谱反射特征可有效区分其种类。但是,目前尚缺乏针对草地有毒植物光谱特征变量的筛选及构建基于毒草光谱特征的预测分类模型。本研究利用SOC710VP近红外高光谱成像仪,在甘肃省天祝县和玛曲县境内高寒草甸上采集黄花棘豆(Oxytropis ochrocephala)、宽苞棘豆(O latibracteata)、多枝黄芪(Astragalus polycladus)、长毛风毛菊(Saussurea hieracioides)、黄帚橐吾(Ligularia virgaurea)、乳白香青(Anaphalis lactea)、葵花大蓟(Cirsium souliei)、瑞香狼毒(Stellera chamaejasme)、密花香薷(Elsholtzia densa)、露蕊乌头(Aconitum gymnandrum)、碎米蕨叶马先蒿(Pedicularis cheilanrthifolia)11种主要毒草野外光谱数据,采用Savitzky-Golay卷积平滑算法(SG)对原始光谱值进行去噪,使用一阶微分导数(FD)开展光谱特征分析,利用典型判别分析(CDA)对选用的16种光谱特征变量标准化得分系数绝对值进行排序,然后从大到小分别添加到随机森林(RF)、支持向量机-径向核函数(SVM-RBF)、k最邻近分类(KNN)、朴素贝叶斯(NB)、决策树(CART)5种算法中构建分类模型并筛选最佳特征变量,使用混淆矩阵评价分类效果。结果表明:(1)16个光谱特征变量典型判别分析(CDA)总体分类精度为92.34%,R2=0.89;(2)筛选出最佳分类光谱特征变量为绿峰幅值(Mg)、蓝边面积(Ab)、红边幅值(Mre)、红边面积(Are)、红边位置(Lre)、NDVI2、RVI1;(3)将筛选出的7个光谱特征变量用于毒草分类,结果支持向量机-径向核函数(SVM-RBF)分类效果最好,精度达96.45%。 相似文献
509.
510.
We used cotton thread as substrate to develop a novel room temperature DNA detection device for low-cost, sensitive and rapid detection of a human genetic disease, hereditary tyrosinemia type I related DNA sequences. A novel adenosine based molecular beacon (ABMB) probe modified on gold nanoparticle was used as reporter probe. In the presence of coralyne, a small molecule which can react with adenosines, the ABMB would form a hairpin structure just like traditional molecular beacon used extensively. In the presence of target DNA sequences, the hairpin structure of ABMB modified on gold nanoparticles will be opened and the biotin group modified at one end of the DNA probes will be released and react with the streptavidin immobilized on the test zone of the cotton thread. The response of the thread based DNA test device is linear over the range of 2.5–100 nM complementary DNA. The ability of our developed device for discriminating the single base mismatched DNA related to a human genetic disease, hereditary tyrosinemia type I, was improved comparing with previous report. It is worth mentioning that the whole assay procedure for DNA test is performed under room temperature which simplified the assay procedures greatly. 相似文献