MetaboLightsapplication/xmlftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS6263/m_MTBLS6263_NMR___metabolite_profiling_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS6263/a_MTBLS6263_NMR___metabolite_profiling.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS6263/s_MTBLS6263.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS6263/i_Investigation.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS6263<p>Metabolite identification proceeded via matching to the CASMDB standard library and also GISSMO simulated spectra with matching direct to the reference standard added to the mixture. 2D JResolved spectra were also acquired and metabolites directly match to the individual component spectra at the same field strength to meet MSI identification level 1 (Sumner et al 2007 DOI: 10.1007/s11306-007-0082-2 )</p>MetaboLightsPublicNuclear Magnetic Resonance (NMR) -CASMDB: An Open-Source Database of Metabolite Annotation Data for 1D ¹ H NMR-Based Metabolomics. 10.1021/acs.alchem.5c04525. PMID:42011106<p>NMR were acquired on either; 600MHz Avance III, 700MHz Avance IIIHD or 800MHz Neo Bruker NMR spectrometers each equipped with TCI cryoprobe and SampleJet autosampler. Spectrometer quality assurance was completed daily via temperature calibration to 25 °C (with margin error of 0.1 °C) by a methanol thermometer (cat number Z10627 99.8% Methanol-d4, 5 mm, Bruker, UK) [Findeisen [https://doi.org/10.1002/mrc.1941]&nbsp;and 3D shimming on Bruker standard 2 mM sucrose&nbsp;(cat number Z10902 2; mM Sucrose 0.5 mM DSS 2 mM NaN3 in H2O/D2O 90/10, 5 mm Bruker, UK) to ensure linewidth half height of DSS reference peak is within acceptance criteria (&lt;1 Hz).</p>University of LiverpoolMarie Margaret PhelanMixtureNMR spectroscopy assay<p>Standard compounds Trimethylsilyl propionate, Citric-acid, Creatine, Creatinine, D-Glucose, Glycine, L-Alanine, L-Aspartic acid, L-Arginine, L-Asparagine, L-Glutamic acid, L-Glutamine, L-Histidine, L-Isoleucine, L-Leucine, L-Lysine, L-Methionine, L-Phenylalanine, L-Proline, L-Serine, L-Threonine, L-Tyrosine, L-Valine were weighed on an analytical balance and stock solutions of 10mM for each compound was prepared in 1mL of 99.9% deuterated water for each accepting L-Aspartic acid (stock concentration of 5mM) and Glutamic acid (stock concentration of 2.5mM).</p>reference compoundhttps://www.ebi.ac.uk/metabolights/MTBLS6263<p>All acquired spectra were automatically phased referenced to 3-(trimethylsilyl) propionic-2,2,3,3-d4 acid sodium salt (deuterated trimethylsilyl propionate; TSP-d4) at 0 ppm, phasing and baseline corrected using automated macro (apk0.noe) provided within TopSpin v4.4.1 (Bruker). Quality control criteria was applied as recommended by the Metabolites Standards Initiative (MSI) [Sumner et al 2007 DOI: 10.1007/s11306-007-0082-2 ] with line width at half height for the TSP-d4 methyl peak less than 1 standard deviation. Any spectra not meeting this threshold were reacquired.</p>Magnetic field strengthBuffer phmphelan@liv.ac.uk<p>Experimental standard mixtures were prepared from standard compounds.</p><p>Spectra were acquired using standard (vendor supplied) 1D 1H Carr-Purcell-Meiboom-Gill (CPMG; cpmgpr1d) spectra with 128 transients as specified, a 15-ppm spectral width, 32K points, 9.6 ms echo time, 3.1 s acquisition time and 4 s interscan delay.</p>MetabolomicsMagnetic Field Strengthbuffer pHReference Standardstargeted metabolitesMagnetic Field Strengthbuffer pHReference Standardstargeted metabolites<p>The NMR sample was prepared by addition of 1% of each stock solution with 99.9% deuterated water and sodium phosphate buffer (final concentration 100mM) to the desire pH of either 7.2, 7.4 or 7.6. samples were vortexed and centrifuged at 21500g 4 degrees celcius for 4 minutes before transfer to a 5mm outer wall diameter SampleJet NMR tube</p>L-LeucineL-ArginineCreatinineD-GlucoseL-PhenylalanineGlycineCreatineL-IsoleucineL-AsparagineL-ProlineL-MethionineL-GlutamicacidL-GlutamineL-ThreonineL-AlanineL-SerineL-LysineL-HistidineL-ValineCitricacidIn metabolomics analyses, databases are invaluable for the identification of individual metabolites in experimentally collected samples. Publicly available databases for NMR-based metabolomics are unfortunately incomplete with respect to experimental conditions, such as pH, temperature, and NMR field strength, which all affect the observed signals. Moreover, derived NMR annotation parameters, such as peak positions and multiplet patterns, are also often incomplete and contain crucial errors. Hence, these databases are often inadequate for the analyses of experimental samples across a range of conditions, most notably field strength. In this paper, we describe the collection, remediation, and integration of annotation data from the publicly available HMDB, BRMB, and GISSMO NMR metabolomics databases to build the CcpNmr Analysis Simulated Metabolomics Database (CASMDB). CASMDB contains 1932 unique and fully annotated metabolite entries that allow for accurate simulation of spectra at arbitrary field strengths. CASMDB can be downloaded as a standalone, versioned repository from GitHub and easily augmented with new entries. CASMDB underpins the visualizing of experimental and simulated metabolite references and allows for 1D ¹H NMR-based metabolomics studies.CASMDB: An Open-Source Database of Metabolite Annotation Data for 1D &lt;sup&gt;1&lt;/sup&gt;H NMR-Based Metabolomics.Hayward Morgan W MW, Mureddu Luca G LG, Thompson Gary S GS, Phelan Marie M MM, Brooksbank Edward J EJ, Vuister Geerten W GWfalseCASMDB: An Open-Source Database of Metabolite Annotation Data for 1D ¹ H NMR-Based MetabolomicsIn metabolomics analyses, databases are invaluable for the identification of individual metabolites in experimentally collected samples. Publicly available databases for NMR-based metabolomics are unfortunately incomplete with respect to experimental conditions, such as pH, temperature, and NMR field strength, which all affect the observed signals. Moreover, derived NMR annotation parameters, such as peak positions and multiplet patterns, are also often incomplete and contain crucial errors. Hence, these databases are often inadequate for the analyses of experimental samples across a range of conditions, most notably field strength. In this paper, we describe the collection, remediation, and integration of annotation data from the publicly available HMDB, BRMB, and GISSMO NMR metabolomics databases to build the CcpNmr Analysis Simulated Metabolomics Database (CASMDB). CASMDB contains 1932 unique and fully annotated metabolite entries that allow for accurate simulation of spectra at arbitrary field strengths. CASMDB can be downloaded as a standalone, versioned repository from GitHub and easily augmented with new entries. CASMDB underpins the visualizing of experimental and simulated metabolite references and allows for 1D ¹H NMR-based metabolomics studies.2026-04-212026-01-15MTBLS6263HMDB0000094HMDB0000064HMDB0000562HMDB0000122HMDB0000123HMDB0000161HMDB0000517HMDB0000168HMDB0000148HMDB0000641HMDB0000177HMDB0000172HMDB0000687HMDB0000182HMDB0000696HMDB0000159HMDB0000162HMDB0000187HMDB0000167HMDB000088342011106