Dataset: NMR metabolomics of blue crab urine

1H NMR spectra were processed in MATLAB, version 8.1.0.604, using NMRLab. Spectra were manually phased, baseline corrected, aligned, and the following regions excluded to remove contaminants from statistical analysis: TMSP (-0.5 to 0.5 ppm), water (4.6-5.2 ppm), residual methanol (3.2-3.4 ppm), and excess area (9.0-12.4 ppm) that contained no spectroscopic features. Spectroscopic features were clustered into 0.005 ppm bins, probabilistic quotient normalized to remove dilution bias, and generalized log (glog) transformed to avoid bias towards high concentration metabolites without affecting between-sample variation. Glog optimization values, λ, were generated from five technical replicates that consisted of equal parts from a single bulk urine sample using the methods above. For urine samples collected at Skidaway Institute of Oceanography, λ = 2.9359×10-7 and for urine samples at Georgia Tech λ = 8.2585×10-9.