Recursive Segment-Wise Peak Alignment (RSPA) for accounting peak position variation across metabolomic data
The main input file of raw spectra in the csvs format
The output file of aligned spectra in the csvs format
index of reference spectrum
The algorithm is based on the following workflow:
Automatic selection of a reference spectrum (if required).
Segmentate a reference spectrum.
Then for each test spectrum:
segmentate a test spectrum.
match test and reference segments.
align a test spectrum.
It returns a file with aligned data in the csvs format.
Veselkov,K. et al (2009) Recursive Segment-Wise Peak Alignment of Biological 1H NMR Spectra for Improved Metabolic Biomarker Recovery, Anal. Chem., 81(1), 56-66.
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