Quickstart

Once you have installed the package, you can quickly perform spectral denoising or denoising search on your data. We also provided demo data here.

Spectral denoising

import spectral_denoising as sd
query_data = sd.read_msp('sample_data/noisy_spectra.msp').iloc[0]
query_spectrum, query_smiles, query_adduct, query_pmz = query_data['peaks'], query_data['smiles'], query_data['adduct'], query_data['precursor_mz']
sd.spectral_denoising(query_spectrum, query_smiles, query_adduct, query_pmz)

Denoising search

import spectral_denoising as sd
query_spectra= sd.read_msp('sample_data/query_spectra.msp')
reference_library =sd.read_msp('sample_data/reference_library.msp')
query_spectrum, query_pmz = query_spectra.iloc[0]['peaks'], query_spectra.iloc[0]['precursor_mz']
sd.denoising_search(query_spectrum, query_pmz, reference_library)