Auxiliary Material - Spectra

The paper Accurate, Fully-Automated NMR Spectral Profiling for Metabolomics provides summary statistics for several studies. Below we show the details. Each link provides the fit and metabolic profile obtained for a single NMR spectrum. All spectra were collected on an Agilent/Varian 500 MHz NMR spectrometer.

Biological Serum

biological_serum_1biological_serum_2biological_serum_3biological_serum_4biological_serum_5biological_serum_6biological_serum_7biological_serum_8biological_serum_9biological_serum_10biological_serum_11biological_serum_12biological_serum_13biological_serum_14biological_serum_15biological_serum_16biological_serum_17biological_serum_18biological_serum_19biological_serum_20biological_serum_21biological_serum_22biological_serum_23biological_serum_24biological_serum_25biological_serum_26biological_serum_27biological_serum_28biological_serum_29biological_serum_30biological_serum_31biological_serum_32biological_serum_33biological_serum_34biological_serum_35biological_serum_36biological_serum_37biological_serum_38biological_serum_39biological_serum_40biological_serum_41biological_serum_42biological_serum_43biological_serum_44biological_serum_45biological_serum_46biological_serum_47biological_serum_48biological_serum_49

Defined Mixture Serum

def_mix_serum_1def_mix_serum_2def_mix_serum_3def_mix_serum_4def_mix_serum_5

Computer Generated Serum

comp_gen_serum_1comp_gen_serum_2comp_gen_serum_3comp_gen_serum_4comp_gen_serum_5

Biological CSF

biological_csf_1biological_csf_2biological_csf_3biological_csf_4

Defined Mixture CSF

def_mix_csf_1def_mix_csf_2def_mix_csf_3def_mix_csf_4def_mix_csf_5

Computer Generated CSF

comp_gen_csf_1comp_gen_csf_2comp_gen_csf_3comp_gen_csf_4comp_gen_csf_5

Defined Mixture Serum and CSF

def_mix_serum_n_csf_1def_mix_serum_n_csf_2def_mix_serum_n_csf_3def_mix_serum_n_csf_4def_mix_serum_n_csf_5

Auxiliary Material - Performance

In the paper "Accurate, fully-automated NMR spectral profiling for metabolomics" we report the identification and quantification accuracy of Bayesil with serum and CSF samples.

We have also tested the performance of Bayesil with increasing library size and with samples with increasing number of compounds. Overall, the results show that Bayesil performs quite well regardless of the number of compounds and coverage of the library. We did find that as the mixture size increases beyond the database size, the performance of Bayesil does decrease slightly.

Increasing Library Size

We have conducted this experiment by creating a mixture of 20 metabolites and increasing the database size from 20, 60 and 120 (where all 20 metabolites are in the spectral library). We also repeated the same experiment where only 15/20 (75%) metabolites in the spectrum are in the spectral libraries. The results are as follows:

Mixture SizeLibrary SizeOverlapQuantification AccuracyIdentification Accuracy
20202099%100%
20602099%96%
201202099%96%
20201599%95%
20601594%92%
201201588%92%

Increasing Mixture Complexity

We have conducted this experiment by creating mixtures varying in size from 20, 60 and 120 compounds and using a spectral database of 60 compounds (where all metabolites in the 20 and 60 component mixtures are in the spectral library). We also repeated the same experiment with only 75% coverage. The results are as follows:

Mixture SizeLibrary SizeOverlapQuantification AccuracyIdentification Accuracy
20602099%96%
60606092%96%
120606066%91%
20601594%92%
60604570%95%
120604556%83%