C8H18 化合物的同分异构体共有18 种,结构不同性质存在差异.根据C8H18 同分异构体的空间坐标,应用Chem window 6.0 和Chem Office 2008 化学软件,绘制出一系列C8H18 分子的3D结构图,确定各原子的空间点位A(x,y,z),根据能量最低原理计算得到稳定分子空间构型,选择具有代表性的官能团原子作为坐标原点O(x,y,z),得到所有原子坐标点位集合成的分子矩阵
人类在蛋白质二级结构预测的领域已经做了许多的工作,取得了丰富的研究成果,一些优秀的预测方法准确率已经超过了80%,表明不以繁琐昂贵的实验手段来获取蛋白质的结构是可行的。
食品在加工的过程中容易丢失原本的颜色,食品加工者为了使食物看起来更美味,会向其中添加廉价的合成色素。偶氮类色素是指色素分子结构中至少含有一个偶氮基(-N=N-)结构的色素,但对人体存在致癌风险。
Classification of imbalanced data is an important issue in metabolomics.How to improve the classification accuracy of imbalanced data is currently the focus of attention.
Nitroaromatic compounds pose a significant risk to human health and other living organisms.However,the conventionally high performance liquid chromatography(HPLC)methods are complicated and time-consu
Methimazole is widely used for various types of hyperthyroidism by preventing peroxidase.In this paper,the multiplicative effects model for surface-enhanced Raman spectroscopy(MEMSERS)combined with Au
孔雀石绿及其代谢产物(无色孔雀石绿)能迅速在组织中蓄积[1],无色孔雀石绿具有高残留和致癌、致畸、致突变等副作用,很多国家已经禁用,但仍有不法分子使用无色孔雀石绿延长鱼类的存活时间[2]。
One main goal of chemometrics in metabonomics is to identify some informative variables so as to discover the potential biomarkers,since biomarkers can be of great importance for either biological or
近红外光谱体现了分子内和分子间相互作用的信息,温度的变化会影响分子内和分子间的相互作用信息,导致物质结构的转变,从而温度的变化会引起近红外光谱的变化。
A high performance liquid chromatography-tandem mass spectrometry(HPLC-MS/MS)method combined with mass spectrometry multiplicative effects model(MEMMS)for high-sensitivity quantitative analysis of chi