Botanical supplements: Detecting the transition from ingredient to product

Preparation of commercial supplements from botanical ingredients results in a change in the chemical composition that is easily followed with flow injection mass spectrometry. Spectral fingerprints (counts vs ion with no chromatographic separation) were acquired by flow injection mass spectrometry (FIMS) for aerial parts of 16 Echinacea purpurea botanical ingredients (BIs) and 18 commercial botanical supplements (BSs) whose labels claimed or suggested E. purpurea aerial content. One class modeling of the BI spectral fingerprints showed them to be different from the BIs at the 95% confidence limit. The spectral components (ions) that provided discrimination between the BSs and BSs were identified using analysis of variance to obtain an F-value for each ion and produce an F-test spectrum. Ions found in both BI and BS spectra were identified by multiplication of the spectra to yield a correlation spectrum. The correlation spectra obtained from multiplication of the average BI spectrum and 6 single-ingredient BS spectra showed only one supplement to be significantly different. These correlation spectra verified the presence of the BI in the BSs and indicated that the analytical extraction and the BS preparation procedures used by 5 of the manufacturers were similar. Correlation spectra for 13 mixed or unknown ingredient BSs showed that 6 could be verified to contain E. purpurea aerial material.