Mass spectrometry-based chemical mapping and profiling toward molecular understanding of diseases in precision medicine

Precision medicine has been strongly promoted in recent years. It is used in clinical management for classifying diseases at the molecular level and for selecting the most appropriate drugs or treatments to maximize efficacy and minimize adverse effects. In precision medicine, an in-depth molecular understanding of diseases is of great importance. Therefore, in the last few years, much attention has been given to translating data generated at the molecular level into clinically relevant information. However, current developments in this field lack orderly implementation. For example, high-quality chemical research is not well integrated into clinical practice, especially in the early phase, leading to a lack of understanding in the clinic of the chemistry underlying diseases. In recent years, mass spectrometry (MS) has enabled significant innovations and advances in chemical research. As reported, this technique has shown promise in chemical mapping and profiling for answering “what”, “where”, “how many” and “whose” chemicals underlie the clinical phenotypes, which are assessed by biochemical profiling, MS imaging, molecular targeting and probing, biomarker grading disease classification, etc. These features can potentially enhance the precision of disease diagnosis, monitoring and treatment and thus further transform medicine. For instance, comprehensive MS-based biochemical profiling of ovarian tumors was performed, and the results revealed a number of molecular insights into the pathways and processes that drive ovarian cancer biology and the ways that these pathways are altered in correspondence with clinical phenotypes. Another study demonstrated that quantitative biomarker mapping can be predictive of responses to immunotherapy and of survival in the supposedly homogeneous group of breast cancer patients, allowing for stratification of patients. In this context, our article attempts to provide an overview of MS-based chemical mapping and profiling, and a perspective on their clinical utility to improve the molecular understanding of diseases for advancing precision medicine.

An overview of MS-based chemical mapping and profiling, indicating its contributions to the molecular understanding of diseases in precision medicine by answering "what", "where", "how many" and "whose” chemicals underlying clinical phenotypes.     

氟化钾负载改性法制备碱性NaY沸石

氟化钾（ＫＦ）可以高度分散于八面沸石表面，通过与ＮａＹ沸石表面发生相互作用产生ＫＯＨ类碱物种，使ＫＦ／ＮａＹ具有类似于ＫＯＨ／ＮａＹ的碱性，在异丙醇探针反应的碱性催化活性也与ＫＯＨ／ＮａＹ相似，由于沸石中的Ｓｉ组分容易与ＫＯＨ生成强度低的碱性化合物，妨碍ＫＦ或ＫＯＨ负载过程中强碱位的生成，因此ＫＦ／ＮａＹ的碱强度介于ＫＦ／ＳｉＯ２和ＫＦ／γ－Ａｌ２Ｏ３之间。     

毛细管气相色谱法同时测定水产品中的多氯联苯和有机氯农药残留量

建立了毛细管气相色谱法同时测定水产品中多氯联苯和有机氯农药的方法，用高氯酸与冰乙酸的混合溶液消化样品，以石油醚提取，浓硫酸净化后，用毛细管气相色谱法测定，方法的回收法为88％－110％，相对标准偏差为8％－19％（n=6)，检出限为0．08－0．60ug/kg，方法简便，快速，结果准确。     

食品中化学性有害物的质谱软电离裂解规律及筛查技术研究进展

食品中化学性有害物是导致食品安全问题的重要原因，质谱是对食品中化学性有害物进行定性定量分析的有效方法。该文按照化合物结构类别，综述了食品中重要化学性有害物的质谱软电离裂解机理，包括农药、兽药、真菌毒素，以及其他化学污染物。对于每类化合物，重点综述化合物质谱裂解产生的特征碎片、中性丢失等，以及这些质谱软电离裂解机理在食品中化学性有害物筛查及发现中的应用。研究化合物的质谱裂解机理可以帮助研究者对化合物进行结构解析和结构确证，为食品中同类结构新型化学性有害物的发掘提供理论依据。     

毛细管电泳-单链构象多态性分析检测K-ras基因突变

K ras癌基因的点突变在结直肠癌的发生起重要作用。以异丙醇为聚合反应链转移剂,水相法合成 特性粘度为0.70×10-3m3/kg,分子量为6.5×104的低粘度短链线性聚丙烯酰胺。以6%线性聚丙烯酰胺为 筛分介质,分离温度27℃,分离电压9kV为电泳条件,建立了检测K ras基因突变的毛细管电泳 单链构象多 态性方法。利用该方法检测36例结直肠癌患者肿瘤组织,发现12例K ras基因突变。结果表明:该方法具有 快速、高灵敏的优点,为大规模进行结直肠肿瘤的早期诊断提供了可靠方法。     

镉（Ⅱ）—4—甲醛基重氮氨基偶氮苯显色反应的研究

本文研究了Cd(Ⅱ)与4-甲醛基重氮氨基偶氮苯的显色反应。试验结果表明:在TritonX-100的存在下,pH9.50的Na_2B_4O_7-NaOH缓冲体系中,显色反应的灵敏度高,络合物的最大吸收峰在525nm处,表观摩尔吸光系数为1.33×10~5L·mol~(-1)·cm~(-1),Cd(Ⅱ)浓度在0～10μg/25ml范围内符合比耳定律。利用阴离子交换树脂(717)小柱分离干扰离子后,测定地质试样中微量镉,结果满意。     

Inclusion of ferrous phenanthroline in molybdenum disulfide

Ｉｎｔｅｒｃａｌａｔｉｏｎｃｈｅｍｉｓｔｒｙｏｆｌａｙｅｒｅｄｔｒａｎｓｉｔｉｏｎｍｅｔａｌｄｉｓｕｌｆｉｄｅｓｈａｓｂｅｅｎｅｘｔｅｎｓｉｖｅｌｙｓｔｕｄｉｅｄｉｎｔｈｅｐａｓｔｙｅａｒｓ[1].Ｉｔｈａｓｂｅｅｎｅｓｔａｂｌｉｓｈｅｄｔｈａｔｔｈｅｉｎｔｅｒｃａｌａｔｉｏｎｒｅａｃｔｉｏｎｄｅｐｅｎｄｓｓｔｒｏｎｇｌｙｏｎｅｌｅｃｔｒｏｎｉｃｓｔｒｕｃｔｕｒｅｏｆｔｈｅｔｒａｎｓｉｔｉｏｎｍｅｔａｌｄｉｓｕｌｆｉｄｅｓ.Ｆｏｒｉｎｓｔａｎｃｅ,ｖａｒｉｏｕｓｇｕｅｓｔｍｏｌｅｃｕｌｅｓｈａｖｅｂｅ…     

磁性高分子链的磁性质和构象性质的Monte Carlo模拟

采用退火 (Annealing)MonteCarlo方法 ,从高温到低温顺序模拟了简立方格点上考虑最近邻Ising相互作用的磁性高分子链在不同温度的磁性质和构象性质 .磁性高分子链在低温下存在自发磁矩 ,无限长链的临界温度Tc=1 77± 0 0 5J kB.在临界温度附近 ,高分子链经历了从伸展的无规线团到紧缩球体的塌缩相变 .对链的尺寸、形状、近邻数及能量的分析表明 ,高分子链的构象性质从温度Tc=1 77开始发生较明显的变化 ,这表明高分子Ising链的相变是Ising相互作用和链节运动协同作用的结果 .     

The growth of perylene on Ru(0001)

The structure of perylene adsorbed on Ru(0001) surface has been studied by ultraviolet photoemission spectroscopy (UPS) and low-energy electron diffraction. An ordered p(4x4) structure is observed from a monolayer (about 4 A thickness) of the perylene on Ru(0001) surface. UPS measurements show the molecular features, from the perylene multiplayer, between 2 and 10 eV below the Fermi level. Angle-resolved ultraviolet photoemission spectroscopy measurements suggest that the perylene molecular plane is parallel to the substrate. Temperature dependent UPS measurements show that the perylene multilayer is stable on Ru(0001) surface up to 125 degrees C. The desorption of the multilayer and the decomposition of the monolayer are observed above 125 degrees C.     

Synthesis,Crystal Structure,and Biological Activity of 4-Chlorobenzaldehyde (2-trifluoromethylTrifluoromethyl-5,6,7,8-tetrahydrobenzo[4 ,5]-thieno[2,3-d]pyrimidin-4-yl)hydrazone Monohydrate

The novel title compound 4-chlorobenzaldehyde (2-trifluoromethyl-5,6,7,8- tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazone monohydrate (C18H14ClF3N4SH2O, Mr = 428.86) has been synthesized by a condensation reaction of 4-chlorobenzaldehyde with (2-trifluoromethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazine, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 7.4252(7), b = 26.344(2), c = 10.3095(9) , = 109.407(2)°, V = 1902.0(3) 3 , Z = 4, Dc = 1.498 g/cm3 , μ = 0.356 mm-1 , F(000) = 880, the final R = 0.0564 and wR = 0.1681 for 2343 observed reflections with I > 2 (I). X-ray diffraction analysis reveals that the title hydrazone molecule is nearly planar except for the cyclohexene and trifluoromethyl moieties. In the crystal packing, the molecules form stacks by a three-dimensional framework, which results from intermolecular N(3)-H(3)···O(1), O(1)-H(1B)···N(2), O(1)- H(1B)···N(4) and O(1)-H(1A)···F(1) hydrogen bonds via water molecules together with π-π stacking interactions. Molecular geometry of the title compound in the ground state optimized by B3LYP functional with 6-311G** basis sets indicates that the calculations are in agreement with the experimental data. The preliminary bioassay suggested that the title compound exhibits relatively good fungicidal activity against Fusarium oxysporium f.sp.vasinfectum and Dothiorella gregaria.