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Preprocessing
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NMR Module-I
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NMR Metabolite Identification Module
Input type
Peaks
Spectrum
Input File
Database
Human Metabolome Database (HMDB)
Madison Metabolomics Consortium Database (MMCD)
Type of metabolite
All
Drug
Food Additive
Mammalian
Microbial
Plant
Synthetic/Industrial Chemical
Sample pH
All
[10.00, 10.99]
[9.00, 9.99]
[8.00, 8.99]
[7.00, 7.99]
[6.00, 6.99]
[5.00, 5.99]
[4.00, 4.99]
[3.00, 3.99]
Solvent
All
Water
CDCl3
CD3OD
5% DMSO
NMR Frequency
All
600 MHz
500 MHz
400 MHz
Matching method
MH1: Highest number of matched peaks
MH2: Highest number of matched peaks with shift tolerance
MH3: Greedy selection of metabolites with disjoint peaks
MH4: Highest number of matched peaks with intensities
MH5: Greedy selection of metabolites with disjoint peaks and heights
Noise threshold
Confidence threshold (score | %)
Shift tolerance (ppms)
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