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The chemical space for non-target analysis

2017; Elsevier BV; Volume: 97; Linguagem: Inglês

10.1016/j.trac.2017.09.013

1879-3142

B. L. Milman, И. К. Журкович,

Advanced Chemical Sensor Technologies

The review describes chemical space, i.e. the set of known and possible compounds, and presents the use of corresponding chemical data in non-target analysis. Its implementation is briefly considered. General and dedicated chemical databases are outlined. Citation and co-citation of chemical compounds in databases are considered. The data transfer from high resolution mass spectrometry to chemical databases is noted to be the key stage of modern non-target analysis. Searched structures are further filtered with the use of reference and computational data. Related issues are also addressed.