The retention indices and fragment ion abundances of the positional isomers of 25C-NBOMe and 25I-NBOMe were measured on two instruments using three different GC columns and parameters. The measured retention indices for the six compounds on three different 5 percent diphenyl columns are as follows: ortho-25C-NBOMe=2614+/- 15; meta-25C-NBOMe=2666+/- 13; para-25C-NBOMe=2692+/- 13; ortho-25I-NBOMe=2821+/- 16; meta-25I-NBOMe=2877+/- 15; and para-25I-NBOMe=2904+/- 12, where the errors represent the 95 percent confidence interval of the measurements. Principal component analysis (PCA) and canonical discriminant analysis (CDA) were used, respectively, to assess the variance and classification of NBOMe isomers based on the 15 most abundant ions relative to the base peak. The CDA classification accuracy for the six NBOMe compounds was 99.5 percent when the data set included spectra from three instrumental setups and the widest range of concentrations. Isomer classification was greater than 99.9 percent within an instrument and excluding low abundance spectra. These results support the use of chemometric approaches for the classification of unknown compounds, even when non-ideal lower abundance spectra are used for classification. (publisher abstract modified)
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