Installation

Prerequisites:

  • Python 3.7 or 3.8

  • Recommended: Anaconda

We recommend installing spec2vec from Anaconda Cloud with

# install spec2vec in a new virtual environment to avoid dependency clashes
conda create --name spec2vec python=3.8
conda activate spec2vec
conda install --channel nlesc --channel bioconda --channel conda-forge spec2vec

Alternatively, spec2vec can also be installed using pip. When using spec2vec together with matchms it is important to note that only the Anaconda install will make sure that also rdkit is installed properly, which is requried for a few matchms filter functions (it is not required for any spec2vec related functionalities though).

pip install spec2vec

Examples

Train a word2vec model

Below a code example of how to process a large data set of reference spectra to train a word2vec model from scratch. Spectra are converted to documents using SpectrumDocument which converts spectrum peaks into “words” according to their m/z ratio (for instance peak@100.39). A new word2vec model can then trained using train_new_word2vec_model() which will set the training parameters to spec2vec defaults unless specified otherwise. Word2Vec models learn from co-occurences of peaks (“words”) across many different spectra. To get a model that can give a meaningful representation of a set of given spectra it is desirable to train the model on a large and representative dataset.

import os
from matchms.filtering import add_losses
from matchms.filtering import add_parent_mass
from matchms.filtering import default_filters
from matchms.filtering import normalize_intensities
from matchms.filtering import reduce_to_number_of_peaks
from matchms.filtering import require_minimum_number_of_peaks
from matchms.filtering import select_by_mz
from matchms.importing import load_from_mgf
from spec2vec import SpectrumDocument
from spec2vec.model_building import train_new_word2vec_model

def spectrum_processing(s):
    """This is how one would typically design a desired pre- and post-
    processing pipeline."""
    s = default_filters(s)
    s = add_parent_mass(s)
    s = normalize_intensities(s)
    s = reduce_to_number_of_peaks(s, n_required=10, ratio_desired=0.5, n_max=500)
    s = select_by_mz(s, mz_from=0, mz_to=1000)
    s = add_losses(s, loss_mz_from=10.0, loss_mz_to=200.0)
    s = require_minimum_number_of_peaks(s, n_required=10)
    return s

# Load data from MGF file and apply filters
spectrums = [spectrum_processing(s) for s in load_from_mgf("reference_spectrums.mgf")]

# Omit spectrums that didn't qualify for analysis
spectrums = [s for s in spectrums if s is not None]

# Create spectrum documents
reference_documents = [SpectrumDocument(s, n_decimals=2) for s in spectrums]

model_file = "references.model"
model = train_new_word2vec_model(reference_documents, model_file, iterations=[10, 20, 30],
                                 workers=2, progress_logger=True)

Derive spec2vec similarity scores

Once a word2vec model has been trained, spec2vec allows to calculate the similarities between mass spectrums based on this model. In cases where the word2vec model was trained on data different than the data it is applied for, a number of peaks (“words”) might be unknown to the model (if they weren’t part of the training dataset). To account for those cases it is important to specify the allowed_missing_percentage, as in the example below.

import gensim
from matchms import calculate_scores
from spec2vec import Spec2Vec

# query_spectrums loaded from files using https://matchms.readthedocs.io/en/latest/api/matchms.importing.load_from_mgf.html
query_spectrums = [spectrum_processing(s) for s in load_from_mgf("query_spectrums.mgf")]

# Omit spectrums that didn't qualify for analysis
query_spectrums = [s for s in query_spectrums if s is not None]

# Import pre-trained word2vec model (see code example above)
model_file = "references.model"
model = gensim.models.Word2Vec.load(model_file)

# Define similarity_function
spec2vec = Spec2Vec(model=model, intensity_weighting_power=0.5,
                    allowed_missing_percentage=5.0)

# Calculate scores on all combinations of reference spectrums and queries
scores = calculate_scores(reference_documents, query_spectrums, spec2vec)

# Find the highest scores for a query spectrum of interest
best_matches = scores.scores_by_query(query_documents[0], sort=True)[:10]

# Return highest scores
print([x[1] for x in best_matches])

Indices and tables