Erratum to: Metabolomics (2016) 12:125 DOI 10.1007/s11306-016-1064-z
The original version of this article unfortunately contained a mistake. In electronic supplementary material the information about “Raw data file” was missing. This is now corrected through this erratum.
Raw data files: Raw spectral data and mzXML files are available at MetaboLights: http://www.ebi.ac.uk/metabolights/MTBLS307.
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The online version of the original article can be found under doi: 10.1007/s11306-016-1064-z.
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11306_2016_1078_MOESM1_ESM.docx
Supplementary text—Word file containing supplementary texts, figures, and tables as referred to in the manuscript. Section 1 contains Supporting Figure S1 and Supporting Tables S4 and S5 and the supplementary texts. Section 2 contains the exported drug metabolite networks as Supporting Figures S2-S15. Supplementary material 1 (DOCX 1736 kb)
11306_2016_1078_MOESM2_ESM.xlsx
Supporting Table S1 - Separate Excel file with all information on which fragmentation experiments were conducted for which urine extracts and the recorded patient information consisting of: i) general information like age, gender, ii) records indicating which drug classes they were taking at the time of the study, and iii) serum measurement values. The abbreviations for the different antihypertensive drug classes are as follows: ACE I angiotensin converting enzyme inhibitors (drugs ending on -pril)ARB angiotensin type II receptor blockers (drugs ending on -sartan)Diuretic promoting production of urine (drugs often ending on -zide)Statin low-density lipoprotein blood level lowering drugs (drugs ending on -statin)β-blocker beta-adrenergic blocking agent (drugs often ending on -olol)α-blocker adrenergic inhibitorsCa Antag Calcium-channel blockers (two types - dihydropyridines (drugs ending on -ipine)and non-dihydropyridines)NSAID non-steroidal anti-inflammatory drugs (i.e., iboprufen)Nitrate Anti-anginal drugsSupplementary material 2 (XLSX 19 kb)
11306_2016_1078_MOESM3_ESM.docx
Supporting Table S3 - Separate Word file with all annotated drug related metabolites. For each metabolite, the theoretical mass ([M+H ]+), elemental formula ([M+H ]+), retention time, annotation (metabolite description and further information if available), metabolomics standards initiative metabolite identification (MSI MI) level, the parent drug of the drug metabolite, and its drug class are recorded. The annotations contain references to metabolites found in literature and the MSI MI level contains information to which spectral database a spectral match was found. Masses in italic were annotated in the network, their network annotation are also given in the table. Supplementary material 3 (DOCX 45 kb)
11306_2016_1078_MOESM4_ESM.xlsx
Supporting Table S3B - Separate Excel file of Supporting Table S3 with shortened (simplified) metabolite annotations only containing the metabolite descriptions. Supplementary material 4 (XLSX 20 kb)
11306_2016_1078_MOESM5_ESM.cys
Cytoscape Session File - MolecularNetworks_DrugClusters.csf contains the from the GNPS environment imported molecular networks discussed in the manuscript. Supplementary material 5 (CYS 3731 kb)
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van der Hooft, J.J.J., Padmanabhan, S., Burgess, K.E.V. et al. Erratum to: Urinary antihypertensive drug metabolite screening using molecular networking coupled to high-resolution mass spectrometry fragmentation. Metabolomics 12, 139 (2016). https://doi.org/10.1007/s11306-016-1078-6
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DOI: https://doi.org/10.1007/s11306-016-1078-6