质谱谱图数据库

收集整理常见化合物的质谱谱图，建立了化合物质谱谱图数据库。此数据库主要包括化合物数据，以及化合物对应的质谱谱图数据。采用此数据库，可以通过谱峰数据来检索相似谱图，检索途径为质荷比、丰度组合。也可根据化合物的名称、CAS号、分子式来检索目标化合物及对应质谱谱图数据。 此数据库的建成，使化学科研人员在对化合物进行质谱分析时作比较、参考。We collected and organized mass spectra of common chemical compounds, and established a mass spectral database for compounds. This database mainly contains compound-related metadata and the corresponding mass spectral data for each compound. Using this database, users can retrieve similar mass spectra based on peak data via combinations of mass-to-charge ratios (m/z) and their abundances. Users can also search for target compounds and their associated mass spectral data through the compound's name, CAS registry number, or molecular formula. The establishment of this database enables chemical researchers to use it for comparison and reference during mass spectrometry analysis of chemical compounds.

搜集汇总

背景与挑战

背景概述

质谱谱图数据库是一个包含13.2万条记录、数据量为160MB的化合物质谱谱图数据库，支持通过质荷比、丰度组合或化合物名称、CAS号、分子式进行检索，旨在为化学科研人员提供质谱分析的参考和比较。该数据库由中国科学院上海有机化学研究所创建，属于分析化学学科分类。