Urine Shift Predictor
We are happy to announce our newly developed NMR-based metabolomics tool in collaboration with Bruker Biospin: Urine Shift Predictor.
By Urine Shift Predictor, the prediction of 94 chemical shifts of 63 urine metabolites, and the quantitation of 11 inorganic ions can be achieved with unprecedented accuracy and speed.
The procedure is totally automated, namely, the user needs only to upload the 1D-NMR urine spectra in a zipped folder.
The output of the algorithm consists of:
- a figure for each urine NMR spectrum, where the predicted δ of each signal along with its multiplicity is reported (Figure 1);
- one extra figure is exported comparing the predicted concentrations of 11 ions and albumin with the concentration range for male/female adults covered by our predictor (Figure 2);
- two extra files (in .txt format) that contain the predicted concentrations of 11 ions and albumin, pH and T values, and the estimated concentration values of 40 metabolites (as a predicted side product and not calculated by their 1H-NMR signals integrals), respectively.
PLEASE NOTE: All clinical analyses are for academic use ONLY.
If you want to read the full publication please read:
Deconvoluting interrelationships between concentrations and chemical shifts in urine provides a powerful analysis tool,
Takis, P.G., Schaefer H., Spraul, M., and Luchinat C., Nat. Commun., 8, (2017), doi:10.1038/s41467-017-01587-0.
For using the Urine shift Predictor please click here.
Figure 1 - The predicted chemical shift value of a multiplet (e.g. doublet, triplet etc.), is the average value of the multiplet’s components. The J-coupling values of the majority of the multiplets are reported on the assigned spectra figures files.
Figure 2 - Ions-albumin clinical reference ranges are based upon Mayo Clinic (http://www.mayoclinic.org), www.MedlinePlus.gov and the reference guide of the clinical laboratories participated in this study.