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Spectral library search engine optimized for fast open modification searching

Project description

ANN-SoLo

For more information:

ANN-SoLo (Approximate Nearest Neighbor Spectral Library) is a spectral library search engine for fast and accurate open modification searching. ANN-SoLo uses approximate nearest neighbor indexing to speed up open modification searching by selecting only a limited number of the most relevant library spectra to compare to an unknown query spectrum. This is combined with a cascade search strategy to maximize the number of identified unmodified and modified spectra while strictly controlling the false discovery rate and the shifted dot product score to sensitively match modified spectra to their unmodified counterpart.

The software is available as open-source under the Apache 2.0 license.

Install

ANN-SoLo requires Python 3.5 or higher.

The ANN-SoLo installation depends on NumPy. When NumPy is available ANN-SoLo can easily be installed using pip (pip3):

pip install ann_solo

ANN-SoLo search

Run ANN-SoLo to search your spectral data directly using on the command line using ann_solo or as a named Python module (if you do not have sufficient rights to install command-line scripts) using python -m ann_solo.ann_solo.

ANN-SoLo arguments can be specified as command-line arguments or in a configuration file. Argument preference is command-line args > configuration file > default settings.

For more information on which arguments are available and their default values run ann_solo -h.

Most options have sensible default values. Some positional arguments specifying which in- and output files to use are required. Additionally, the precursor and fragment mass tolerances do not have default values as these are data set dependent. Please note that to run ANN-SoLo in cascade search mode two different precursor mass tolerances need to be specified for both levels of the cascade search (precursor_tolerance_(mass|mode) and precursor_tolerance_(mass|mode)_open).

usage: ann_solo [-h] [-c CONFIG_FILE] [--resolution RESOLUTION]
                [--min_mz MIN_MZ] [--max_mz MAX_MZ] [--remove_precursor]
                [--remove_precursor_tolerance REMOVE_PRECURSOR_TOLERANCE]
                [--min_intensity MIN_INTENSITY] [--min_peaks MIN_PEAKS]
                [--min_mz_range MIN_MZ_RANGE]
                [--max_peaks_used MAX_PEAKS_USED] [--scaling {sqrt,rank}]
                --precursor_tolerance_mass PRECURSOR_TOLERANCE_MASS
                --precursor_tolerance_mode {Da,ppm}
                [--precursor_tolerance_mass_open PRECURSOR_TOLERANCE_MASS_OPEN]
                [--precursor_tolerance_mode_open {Da,ppm}]
                --fragment_mz_tolerance FRAGMENT_MZ_TOLERANCE
                [--allow_peak_shifts] [--fdr FDR]
                [--fdr_tolerance_mass FDR_TOLERANCE_MASS]
                [--fdr_tolerance_mode {Da,ppm}]
                [--fdr_min_group_size FDR_MIN_GROUP_SIZE] [--mode {ann,bf}]
                [--bin_size BIN_SIZE] [--num_candidates NUM_CANDIDATES]
                [--ann_cutoff ANN_CUTOFF] [--num_trees NUM_TREES]
                [--search_k SEARCH_K]
                spectral_library_filename query_filename out_filename

ANN-SoLo: Approximate nearest neighbor spectral library searching
=================================================================

Bittremieux et al. Fast open modification spectral library searching through
approximate nearest neighbor indexing. TODO: publication information.

Official code website: https://github.com/bittremieux/ANN-SoLo

Args that start with '--' (eg. --resolution) can also be set in a config file
(config.ini or specified via -c). Config file syntax allows: key=value,
flag=true, stuff=[a,b,c] (for details, see syntax at https://goo.gl/R74nmi).
If an arg is specified in more than one place, then commandline values
override config file values which override defaults.

positional arguments:
  spectral_library_filename
                        spectral library file
  query_filename        query mgf file
  out_filename          name of the mzTab output file containing the search
                        results

optional arguments:
  -h, --help            show this help message and exit
  -c CONFIG_FILE, --config CONFIG_FILE
                        config file path
  --resolution RESOLUTION
                        spectral library resolution; masses will be rounded to
                        the given number of decimals (default: no rounding)
  --min_mz MIN_MZ       minimum m/z value (inclusive, default: 11 m/z)
  --max_mz MAX_MZ       maximum m/z value (inclusive, default: 2010 m/z)
  --remove_precursor    remove peaks around the precursor mass (default: no
                        peaks are removed)
  --remove_precursor_tolerance REMOVE_PRECURSOR_TOLERANCE
                        the window (in m/z) around the precursor mass to
                        remove peaks (default: 0 m/z)
  --min_intensity MIN_INTENSITY
                        remove peaks with a lower intensity relative to the
                        maximum intensity (default: 0.01)
  --min_peaks MIN_PEAKS
                        discard spectra with less peaks (default: 10)
  --min_mz_range MIN_MZ_RANGE
                        discard spectra with a smaller mass range (default:
                        250 m/z)
  --max_peaks_used MAX_PEAKS_USED
                        only use the specified most intense peaks (default:
                        50)
  --scaling {sqrt,rank}
                        to reduce the influence of very intense peaks, scale
                        the peaks by their square root or by their rank
                        (default: rank)
  --precursor_tolerance_mass PRECURSOR_TOLERANCE_MASS
                        precursor mass tolerance (small window for the first
                        level of the cascade search)
  --precursor_tolerance_mode {Da,ppm}
                        precursor mass tolerance unit (options: Da, ppm)
  --precursor_tolerance_mass_open PRECURSOR_TOLERANCE_MASS_OPEN
                        precursor mass tolerance (wide window for the second
                        level of the cascade search)
  --precursor_tolerance_mode_open {Da,ppm}
                        precursor mass tolerance unit (options: Da, ppm)
  --fragment_mz_tolerance FRAGMENT_MZ_TOLERANCE
                        fragment mass tolerance (m/z)
  --allow_peak_shifts   use the shifted dot product instead of the standard
                        dot product
  --fdr FDR             FDR threshold to accept identifications during the
                        cascade search (default: 0.01)
  --fdr_tolerance_mass FDR_TOLERANCE_MASS
                        mass difference bin width for the group FDR
                        calculation during the second cascade level (default:
                        0.1 Da)
  --fdr_tolerance_mode {Da,ppm}
                        mass difference bin unit for the group FDR calculation
                        during the second cascade level (default: Da)
  --fdr_min_group_size FDR_MIN_GROUP_SIZE
                        minimum group size for the group FDR calculation
                        during the second cascade level (default: 5)
  --mode {ann,bf}       search using an approximate nearest neighbors or the
                        traditional (brute-force) mode; 'bf': brute-force,
                        'ann': approximate nearest neighbors (default: ann)
  --bin_size BIN_SIZE   ANN vector bin width (default: 1.0 Da)
  --num_candidates NUM_CANDIDATES
                        number of candidates to retrieve from the ANN index
                        for each query (default: 5000)
  --ann_cutoff ANN_CUTOFF
                        minimum number of candidates for a query before ANN
                        indexing is used to refine the candidates (default:
                        5000)
  --num_trees NUM_TREES
                        number of trees in the ANN index (default: 1000)
  --search_k SEARCH_K   number of nodes to explore in the ANN index during
                        searching (default: 50000)

Spectrum-spectrum match viewer

Use the ANN-SoLo plotter to visualize spectrum-spectrum matches from your search results. The plotter can be run directly on the command line using ann_solo_plot or as a named Python module (if you do not have sufficient rights to install command-line scripts) using python -m ann_solo.plot_ssm.

The plotter requires as command-line arguments an mzTab identification file produced by ANN-SoLo and the identifier of the query to visualize. Please note that the spectral library used to perform the search needs to be present in the exact location as specified in the mzTab file.

The plotter will create a PNG file with a mirror plot to visualize the specified spectrum-spectrum match.

usage: ann_solo_plot [-h] mztab_filename query_id

Visualize spectrum-spectrum matches from your ANN-SoLo identification results

positional arguments:
  mztab_filename  Identifications in mzTab format
  query_id        The identifier of the query to visualize

optional arguments:
  -h, --help      show this help message and exit

Contact

For more information you can visit the official code website or send a mail to wout.bittremieux@uantwerpen.be.

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