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_1 biological_serum_2 biological_serum_3 biological_serum_4 biological_serum_5 biological_serum_6 biological_serum_7 biological_serum_8 biological_serum_9 biological_serum_10 biological_serum_11 biological_serum_12 biological_serum_13 biological_serum_14 biological_serum_15 biological_serum_16 biological_serum_17 biological_serum_18 biological_serum_19 biological_serum_20 biological_serum_21 biological_serum_22 biological_serum_23 biological_serum_24 biological_serum_25 biological_serum_26 biological_serum_27 biological_serum_28 biological_serum_29 biological_serum_30 biological_serum_31 biological_serum_32 biological_serum_33 biological_serum_34 biological_serum_35 biological_serum_36 biological_serum_37 biological_serum_38 biological_serum_39 biological_serum_40 biological_serum_41 biological_serum_42 biological_serum_43 biological_serum_44 biological_serum_45 biological_serum_46 biological_serum_47 biological_serum_48 biological_serum_49

Defined Mixture Serum

def_mix_serum_1 def_mix_serum_2 def_mix_serum_3 def_mix_serum_4 def_mix_serum_5

Computer Generated Serum

comp_gen_serum_1 comp_gen_serum_2 comp_gen_serum_3 comp_gen_serum_4 comp_gen_serum_5

Biological CSF

biological_csf_1 biological_csf_2 biological_csf_3 biological_csf_4

Defined Mixture CSF

def_mix_csf_1 def_mix_csf_2 def_mix_csf_3 def_mix_csf_4 def_mix_csf_5

Computer Generated CSF

comp_gen_csf_1 comp_gen_csf_2 comp_gen_csf_3 comp_gen_csf_4 comp_gen_csf_5

Defined Mixture Serum and CSF

def_mix_serum_n_csf_1 def_mix_serum_n_csf_2 def_mix_serum_n_csf_3 def_mix_serum_n_csf_4 def_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 Size	Library Size	Overlap	Quantification Accuracy	Identification Accuracy
20	20	20	99%	100%
20	60	20	99%	96%
20	120	20	99%	96%
20	20	15	99%	95%
20	60	15	94%	92%
20	120	15	88%	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 Size	Library Size	Overlap	Quantification Accuracy	Identification Accuracy
20	60	20	99%	96%
60	60	60	92%	96%
120	60	60	66%	91%
20	60	15	94%	92%
60	60	45	70%	95%
120	60	45	56%	83%

Mixture Size	Library Size	Overlap	Quantification Accuracy	Identification Accuracy
20	60	20	99%	96%
60	60	60	92%	96%
120	60	60	66%	91%
20	60	15	94%	92%
60	60	45	70%	95%
120	60	45	56%	83%

Mixture Size	Library Size	Overlap	Quantification Accuracy	Identification Accuracy
20	60	20	99%	96%
60	60	60	92%	96%
120	60	60	66%	91%
20	60	15	94%	92%
60	60	45	70%	95%
120	60	45	56%	83%

Mixture Size	Library Size	Overlap	Quantification Accuracy	Identification Accuracy
20	60	20	99%	96%
60	60	60	92%	96%
120	60	60	66%	91%
20	60	15	94%	92%
60	60	45	70%	95%
120	60	45	56%	83%