Development of Ecom50 and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry.
Hall LM, Hall LH, Kertesz TM, Hill DW, Sharp TR, Oblak EZ, Dong YW, Wishart DS, Chen MH, Grant DF.
Hall LM, et al.
J Chem Inf Model. 2012 May 25;52(5):1222-37. doi: 10.1021/ci300092s. Epub 2012 Apr 27.
J Chem Inf Model. 2012.
PMID: 22489687
Free PMC article.
As a test of the validity of the filtering approach, the Ecom50 and retention index models, along with exact mass and collision induced dissociation spectra matching, were used to identify 1,3-dicyclohexylurea in human plasma. This compound was not previously …
As a test of the validity of the filtering approach, the Ecom50 and retention index models, along with exact mass and collision induced diss …