Evaluation of MetaboMiner using simulated datasets. Synthetic mixture query spectra were generated by pooling peaks from 20, 30, 40, 50, 60, 70, and 80 compounds randomly selected from MetaboMiner's spectral library. Spectral noise was introduced via random (10%) peak deletion and random chemical shift changes within ± 0.01 ppm for each 1H chemical shift, and within ± 0.05 ppm for each 13C chemical shift. Compound identification was based on minimal signatures using the adaptive threshold method. The F-measures were averaged over 50 iterations.