nmr-metabolomics

To process raw NMR FID data for metabolite quantification, load Bruker or JCAMP-DX files to convert them into analyzable spectra, then apply phase correction, baseline correction, and chemical shift referencing before binning and peak picking.

Identifying metabolites from 1H NMR spectra involves peak picking and matching signals against HMDB or BMRB reference libraries, with optional 2D NMR confirmation using HSQC or TOCSY experiments to validate ambiguous assignments.

Yes, this NMR metabolomics pipeline supports both Bruker and JCAMP-DX data formats, allowing you to load raw FID data and convert it into analyzable spectra for downstream processing and quantification.

To normalize NMR metabolomics data across samples, apply Probabilistic Quotient Normalization (PQN) and use internal standards for quantification, ensuring reliable metabolite concentration comparisons across your dataset.

Yes, this processing pipeline leverages nmrglue and speaq to perform robust NMR baseline correction, spectral binning, and peak picking, providing validated results with cross-platform compatibility.

Use 2D NMR confirmation with HSQC or TOCSY when 1D 1H or 13C peak picking yields ambiguous metabolite identifications, providing orthogonal validation against HMDB and BMRB references to improve confidence.