computeRIerror(ex, id.database = golm.database,reference.list=reference.list, ri.error.type="relative") 计算保留指数误差强烈建议使用Golm Metabolome数据库 a.findComp(name = NULL, id.database = mslib, CAS = NULL, chem.form = NULL) name: 待查询的化合物名称 id.database:质谱库 CAS:CAS号 ...
Gas Chromatography-Mass Spectrometer(GC-MS) Data Analysis for Environmental Science. This package covered topics such as raw data process, molecular isotope ratio, matrix effects, etc. in environmental analysis. This package has been published on CRAN(https://cran.r-project.org/web/packages/enviGC...
Pasternak Z, Avissar YY, Ehila F, Grafit A. Automatic detection and classification of ignitable liquids from GC–MS data of casework samples in forensic fire-debris analysis. Forensic Chem. 2022;29:100419. doi:10.1016/j.forc.2022.100419 Narciso J, Luz S, Bettencourt da Silva R. Assessment ...
1、在数据分析（DataAnalysis）窗口下打开一个中等浓度的标样文件2、左边栏快捷菜单Createcompoundtable（若无，则点击Top至看到），窗口版面会有所改变 3、鼠标左键拖动，局部放大某个色谱峰，对准谱峰中心双击，则在质谱窗口显示该峰质谱图。4、质谱图空白处右键单击，选中快捷菜单“Registtospectrumprocesstable”，...
[6] Pasternak Z, Avissar YY, Ehila F, Grafit A. Automatic detection and classification of ignitable liquids from GC–MS data of casework samples in forensic fire-debris analysis. Forensic Chem. 2022;29:100419. doi:10.1016/j.forc.2022.10041...
Introduction into data analysis for mass spectrometry-based proteomics - Lecture 宗介 48 0 GC-MS- The Graphic User Interface and Its Information 宗介 20 0 Principle component analysis - PCA of your data - Tbtool - Statistics 宗介 10 0 ...
(1)数据采集结束后,在Data Analysis界面中选择File/Load File,打开得到的谱图; (2)在不同的谱峰上双击右键,可得到各峰的定性结果和结构式; (3)选择Chromatography中的Integrate,对谱图积分。也可在调整了积分事件中的有关参数的设置后再积分; (4)选择Spectrum中的Select Library,出现Library SearchParameter界面。
(与已有数据库与发表结果比较)数据库名称网址KEGG.genome.jp/kegg/ligand.htmlMassBankhttp://.massbank.jp/METLIN数据库metlin.scripps.eduHMDB数据库.hmdb.ca/新药及代谢产物质谱数据库.ualberta.ca/_gjones/mslid.htm肿瘤代谢组数据库.metabolite-database物质鉴定方法I(与已有数据库与发表结果比较)145.2397....
A new data reduction software environment is proposed for processing GC/MS data. The environment consists of a four level "last-in first-out" (LIFO) register stack, a group of functions for manipulation and display of the mass spectral and/or chromatographic data in the stack, and all of ...
4.2.2 点击所要配置的仪器 4.2.3 配置MSD及GC：在出现的画面中输入仪器名称、序列号等信息后，在质谱仪一栏中选择MSD的型号，并输入MSD的IP地址，选择DC极性（标注于MSD侧板的中部金属上部）；同样配置GC 后点击确定退出。配置完成后桌面上应出现“Instrument ＃1”和“Instrument ＃1 Data ...