Automated metabolic assignment: Semi-supervised learning in metabolic analysis employing two dimensional Nuclear Magnetic Resonance (NMR)

This dataset is related to the paper “Automated metabolic assignment: Semi-supervised learning in metabolic analysis employing two dimensional Nuclear Magnetic Resonance (NMR)”.

https://www.sciencedirect.com/science/article/pii/S2001037021003792?via%3Dihub

The dataset comprises horizontal and vertical frequencies of 2D NMR TOCSY of breast cancer-tissue sample. 2D TOCSY was acquired by employing a broadband high resolution 600.13 MHz (B0 = 14.1 T) NMR Bruker spectrometer (AVANCE III 600 with the Bruker magnet ASCEND 600) supported with the room temperature probe (BBO model-Bruker) and Magic Angle Spinning (MAS) probehead. 1D and 2D NMR spectra acquisition and processing were achieved by using the TopSpin software package 3.6.

There are two files:

BreastCancerMetabolites.csv:

First column: numerical labels of the metabolites. Each number represent a metabolite. In total, there are 27 metabolites with multiple multiplets per metabolite.

Second and third column: Horizontal and vertical frequencies for each metabolite.

Labels.csv:

The corresponding metabolites names.