S1 Supplement: The role of plasma and urine metabolomics in ... - PLOS

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Iso le u cin e. P. : M e th io n in e. P. : S in g le t 3 .9. 2 p p m. P. : L a cta te. P. : F u m a ra te. P. : H yp o xa n th in e. P. : S u ccin a te. P. : M a la te. P. : T rim e th yla.
S1 Supplement: The role of plasma and urine metabolomics in identifying new biomarkers in severe newborn asphyxia Daniel Sachse, Anne Lee Solevåg, Jens Petter Berg, Britt Nakstad; PLOS ONE

t1 (baseline)

-1

Plasma metabolites

Urine metabolites

U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P:

Plasma metabolites

0

1

Correlation

P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U:

Creatinine Choline Dimethylamine Glucose Glycine Singlet 5.39 ppm Alanine Isoleucine Methionine Singlet 3.92 ppm Lactate Fumarate Hypoxanthine Succinate Malate Trimethylamine Doublet 1.15 ppm Multiplet 1.40 ppm myo-Inositol Glycerol Doublet 1.06 ppm Dobulet 1.11 ppm Pyruvate Formate Glutamine Proline Tyrosine Acetate Leucine Valine Phenylalanine Hippurate Trimethylamine Triplet 6.29 ppm N-Phenylacetylglycine Doublet 5.07 ppm Methylnicotinamide Choline Ascorbate Hypoxanthine Singlet 6.78 ppm Fumarate Succinate Valine Leucine Lactate Doublet 1.38 ppm Doublet 1.25 ppm Dobulet 1.11 ppm 3-Hydroxyisovalerate Doublet 1.08 ppm Formate Multiplet 6.65 ppm Multiplet 6.76 ppm Multiplet 6.79 ppm Doublet 1.15 ppm Glucose Multiplet 7.68 ppm Lysine Alanine Glycine N,N-Dimethylglycine Trimethylamine N-oxide

Figure A: Clustered Correlation Map at Time Point t1

Trimethylamine N-oxide N,N-Dimethylglycine Glycine Alanine Lysine Multiplet 7.68 ppm Glucose Doublet 1.15 ppm Multiplet 6.79 ppm Multiplet 6.76 ppm Multiplet 6.65 ppm Formate Doublet 1.08 ppm 3-Hydroxyisovalerate Dobulet 1.11 ppm Doublet 1.25 ppm Doublet 1.38 ppm Lactate Leucine Valine Succinate Fumarate Singlet 6.78 ppm Hypoxanthine Ascorbate Choline Methylnicotinamide Doublet 5.07 ppm N-Phenylacetylglycine Triplet 6.29 ppm Trimethylamine Hippurate Phenylalanine Valine Leucine Acetate Tyrosine Proline Glutamine Formate Pyruvate Dobulet 1.11 ppm Doublet 1.06 ppm Glycerol myo-Inositol Multiplet 1.40 ppm Doublet 1.15 ppm Trimethylamine Malate Succinate Hypoxanthine Fumarate Lactate Singlet 3.92 ppm Methionine Isoleucine Alanine Singlet 5.39 ppm Glycine Glucose Dimethylamine Choline Creatinine

Urine metabolites

Correlation of plasma and urine metabolites at t1 (under anesthesia and after surgery, immediately before asphyxiation). Positive correlations in red, negative correlations in blue. Few clusters within the two materials and hardly any correlations between materials.

t3 (ROSC+4h)

-1

Plasma metabolites

Urine metabolites

U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P:

Plasma metabolites

0

1

Correlation

P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: P: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U: U:

Tyrosine Leucine Valine Phenylalanine Glycine Choline Pyruvate Proline myo-Inositol Alanine Glutamine Lactate Succinate Fumarate Hypoxanthine Malate Glycerol Isoleucine Glucose Trimethylamine Acetate Formate Doublet 1.06 ppm Methionine Singlet 3.92 ppm Doublet 1.15 ppm Dobulet 1.11 ppm Dimethylamine Creatinine Multiplet 1.40 ppm Singlet 5.39 ppm Multiplet 6.65 ppm Multiplet 6.76 ppm Hippurate Multiplet 6.79 ppm Multiplet 7.68 ppm N-Phenylacetylglycine Doublet 5.07 ppm Singlet 6.78 ppm N,N-Dimethylglycine Triplet 6.29 ppm Formate Lysine Doublet 1.38 ppm Doublet 1.25 ppm Fumarate Succinate Glycine Doublet 1.08 ppm 3-Hydroxyisovalerate Trimethylamine Methylnicotinamide Trimethylamine N-oxide Ascorbate Hypoxanthine Choline Doublet 1.15 ppm Dobulet 1.11 ppm Alanine Leucine Glucose Lactate Valine

Figure B: Clustered Correlation Map at Time Point t3

Valine Lactate Glucose Leucine Alanine Dobulet 1.11 ppm Doublet 1.15 ppm Choline Hypoxanthine Ascorbate Trimethylamine N-oxide Methylnicotinamide Trimethylamine 3-Hydroxyisovalerate Doublet 1.08 ppm Glycine Succinate Fumarate Doublet 1.25 ppm Doublet 1.38 ppm Lysine Formate Triplet 6.29 ppm N,N-Dimethylglycine Singlet 6.78 ppm Doublet 5.07 ppm N-Phenylacetylglycine Multiplet 7.68 ppm Multiplet 6.79 ppm Hippurate Multiplet 6.76 ppm Multiplet 6.65 ppm Singlet 5.39 ppm Multiplet 1.40 ppm Creatinine Dimethylamine Dobulet 1.11 ppm Doublet 1.15 ppm Singlet 3.92 ppm Methionine Doublet 1.06 ppm Formate Acetate Trimethylamine Glucose Isoleucine Glycerol Malate Hypoxanthine Fumarate Succinate Lactate Glutamine Alanine myo-Inositol Proline Pyruvate Choline Glycine Phenylalanine Valine Leucine Tyrosine

Urine metabolites

Correlations between plasma and urine metabolites at t3 (4h after return of spontaneous circulation, ROSC). Clusters in both materials are strong. Positive correlations in red, negative correlations in blue. Correlation between the materials is mostly negative, probably due to the excretion/clearance time lag.