This spectrum is from a metabolomic profiling experiment Humulus lupulus L.It shows how a minimal nmrML file as generated by the Vendor to nmrML converter looks like. It just contains the raw data (FID) and no processed data/spectrum. The spectrum was recorded on a Varian VNMRS 600 NMR spectrometer operating at a proton NMR frequency of 599.83 MHz using a 5 mm inverse detection cryoprobe. 1H NMR spectra were recorded with the following parameters: digital resolution 0.367 Hz/point (32 K complex data points); pulse width (pw) = 3 ls (4°C); relaxation delay = 23.7 s; acquisition time = 2.7 s; number of transients = 160. Find more in the paper at http://link.springer.com/article/10.1007%2Fs11306-013-0547-4
This spectrum is from a metabolomic profiling experiment onLycopersicon esculentum. Besides the FID it contains the Bruker 1R spectrum (real part data points) after FT processing. This example illustrates how nmrML can include processed data beyond the raw FID data. We here store a 1R NMR spectrum (as another binary blob) and including its metadata. The FT transformed spectrum is stored in the spectrumList/spectrum1D/spectrumDataArrayelement and its processingParameterSets. The spectrum was recorded at 500.162 MHz on a Bruker Avance III spectrometer using a 5 mm probe flushed with nitrogen gas and an electronic reference for quantification (ERETIC2).
This spectrum is a reference spectrum for a single substance, 2-Ketobutyric acid (HMDB00005). Here, for each atom environment in the molecule, detailed atom assignments have been made for the spectral peaks using nmrML-Assign, which is an interactive tool for creating reference spectra and generating nmrML-formatted files. It is an example that illustrates how identification metadata can be stored along a spectrum in nmrML.
This biosample spectrum of a compound mixture (analytical metabolomics setting) was processed with Bayesil. The nmrML format of results from Bayesil contains a list of compounds and peak assignments from the quantification process and exemplifies how nmrML can be used to store quantification metadata alongside a complex spectrum.
These spectra of human urine samples are part of the MTBLS1 study archived in the MetaboLights database. It serves as an example to illustrate the case of an autoconverted file taken from a database.
nmrML file for a heteronuclear experiment. The data represents the bmse00400-exp06 (HSQC) data set from PDBj-BMRB. The substance under investigation is ethanesulfonate (http://bmrbdep.pdbj.org/bms/bmse000400) (exp06: 2D [1H,13C]-HSQC)