Adaptive Spectral Library

Below is an example of an ASL-file for leucine, which contains all the essential information about the spectrum. It can be used to simulate the spectrum at any field, with any line-widths and line-shape or to build up models (recipes) for biofluids – see below.

ASL-file for leucine

Targeted Recipe For Urine

The metabolites are given in order of typical abundances and finding probability (from Bouatra, S. et al. The human urine metabolome. PLoS ONE 8, e73076, 2013):

Targeted parameter file for urine