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Library of Integrated Network-based Cellular Signatures small molecules PubChem ChEMBL SMILES InChI LSM "LINCS". 43,700 LipidBank Japanese Conference on the Biochemistry of Lipids lipids "LipidBank". 7,009 LMSD LIPID MAPS Structure Database Lipids HMDB ChEBI PubChem InChI LMFA "LMSD". 44701 LOLI: List of Lists safety data sheets, regulation ...
GC–MS is used for the analysis of unknown organic compound mixtures. One critical use of this technology is the use of GC–MS to determine the composition of bio-oils processed from raw biomass. [29] GC–MS is also utilized in the identification of continuous phase component in a smart material, magnetorheological (MR) fluid. [30]
AnalyzerPro is a vendor-independent software application from SpectralWorks for processing mass spectrometry data. It can process both GC-MS and LC-MS data using qualitative and quantitative data processing and is used in metabolomics with MatrixAnalyzer for the comparison of multiple data sets.
The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
Crystallographic data are primarily extracted from published scientific articles and supplementary material. Newer versions of crystallographic databases are built on the relational database model, which enables efficient cross-referencing of tables.
OpenChrom is an open source software for the analysis and visualization of mass spectrometric and chromatographic data. [4] Its focus is to handle native data files from several mass spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS), vendors like Agilent Technologies, Varian, Shimadzu, Thermo Fisher, PerkinElmer and others.
Mass spectrometry is a scientific technique for measuring the mass-to-charge ratio of ions. It is often coupled to chromatographic techniques such as gas-or liquid chromatography and has found widespread adoption in the fields of analytical chemistry and biochemistry where it can be used to identify and characterize small molecules and proteins ().
Pyrolysis GC/MS chromatogram of mahogany wood analyzed with OpenChrom. Pyrolysis–gas chromatography–mass spectrometry is a method of chemical analysis in which the sample is heated to decomposition to produce smaller molecules that are separated by gas chromatography and detected using mass spectrometry. [1] [2]