Journal
JOURNAL OF CHROMATOGRAPHY A
Volume 1216, Issue 47, Pages 8404-8420Publisher
ELSEVIER
DOI: 10.1016/j.chroma.2009.09.066
Keywords
Anabolic androgenic steroids; Doping control; Quantitative structure-retention relationships; Principal component analysis; Multiple linear regression; Partial least squares
Funding
- World Anti-Doping Agency
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A quantitative Structure-retention relationship (QSRR) study has been performed to correlate relative retention times (RRTs) of trimethylsilylated (TMS) anabolic androgenic steroids (AAS) with their molecular characteristics, encoded by the respective descriptors, for the prediction of RRTs of novel molecules, using gas chromatography time-of-flight mass spectrometry (GC-TOF-MS). The elucidation of similarities and dissimilarities among the data structures was carried out using principal component analysis (PCA). Successful models were established using multiple linear regression (MLR) and partial least squares (PLS) techniques as a function of topological, three-dimensional (3D) and physicochemical descriptors. The models are useful for the estimation of RRTs of designer steroids for which no analytical data is available. (C) 2009 Elsevier B.V. All rights reserved.
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