PABST peptide examples
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| - | PABST is a tool to help users select the best potential peptides to use for Mass Spectrometric identification of a set of proteins. It merges various data sources and evaluates the results based on user-tunable parameters. The current default parameter weightings are shown below, and the lower sections show links to example peptides along with comments to aid in the development of the selection algorithm. | + | PABST is a tool to help users select the best potential peptides to use for Mass Spectrometric identification of a set of proteins. It merges various |
| - | <PRE> | + | data sources and evaluates the results based on user-tunable parameters. The current default parameter weightings are shown below, and the lower sections |
| - | obs_bonus 1.0 # boost given to empirical_suitablity_score relative to theoretical_suitability_score | + | show links to example peptides along with comments to aid in the development of the selection algorithm. |
| + | The script can be run with the -h flag, or no args at all, to see the usage statement below. The only required parameter is build_id, which the script uses | ||
| + | to determine which atlas build to export peptides from. The default config file is shown below the usage stmt, these values will be used unless a user-defined | ||
| + | config file is used. To get a template config file, simply execute the script with the -d flag and an example config file will be written to the CWD, which | ||
| + | can then be edited as desired. | ||
| + | |||
| + | The config file specifies various sequence attributes and an associated score; each peptide sequence is evaluated for every attribute, | ||
| + | and a composite score is reached by multiplying together the score for each that matches. Each peptide has 2 possible sources, empirical data from having | ||
| + | been observed in the specified atlas build, and theoretical data from the electronic analysis of the reference database. Scores less than 1 will penalize | ||
| + | matching sequences, scores greater than 1 will reward them. For example, if a sequence had both a Proline and a Serine, and the score for each is set to 0.5, | ||
| + | then the final score will be multiplied by 0.5 * 0.5, or 0.25. If the bonus_obs param is set to 2, then the empirical (observed) suitability score will be | ||
| + | multiplied by 2. | ||
| + | |||
| + | usage: fetch_best_peptides.pl -a build_id [ -t outfile -n obs_cutoff -p proteins_file -v -b .3 ] | ||
| + | -a, --atlas_build Numeric atlas build ID to query | ||
| + | -c, --config Config file defining penalites for various sequence | ||
| + | -d, --default_config prints an example config file with defaults in CWD, | ||
| + | named best_peptide.conf, will not overwrite existing | ||
| + | file. Exits after printing. | ||
| + | -p, --protein_file file of protein names, one per line. Should match | ||
| + | biosequence.biosequence_name | ||
| + | -s, --show_builds Print info about builds in db | ||
| + | -b, --bonus_obs Value by which observed peptide suitability score is | ||
| + | augmented relative to theoretical score, default 0.5. | ||
| + | -t, --tsv_file print output to specified file rather than stdout | ||
| + | -n, --n_peptides number of peptides to return per protein | ||
| + | -o, --obs_min Minimum n_obs to consider for observed peptides | ||
| + | -h, --help Print usage | ||
| + | -v, --verbose Verbose output, prints progress | ||
| + | |||
| + | <PRE> | ||
| C 0.3 # Avoid C | C 0.3 # Avoid C | ||
| D 1 # Slightly penalize D or S in general? | D 1 # Slightly penalize D or S in general? | ||
| Line 9: | Line 39: | ||
| M 0.3 # Avoid M | M 0.3 # Avoid M | ||
| NG 0.5 # Avoid dipeptide NG | NG 0.5 # Avoid dipeptide NG | ||
| - | P 0.3 # Avoid P | + | P 0.5 # Avoid P |
| QG 0.5 # Avoid dipeptide QG | QG 0.5 # Avoid dipeptide QG | ||
| S 1 # Slightly penalize D or S in general? | S 1 # Slightly penalize D or S in general? | ||
| W 0.1 # Avoid W | W 0.1 # Avoid W | ||
| Xc 0.5 # Avoid any C-terminal peptide | Xc 0.5 # Avoid any C-terminal peptide | ||
| + | max_l 0 # Maximum length for peptide | ||
| + | max_p 1 # Penalty for peptides over max length | ||
| + | min_l 0 # Minimum length for peptide | ||
| + | min_p 1 # Penalty for peptides under min length | ||
| nE 0.4 # Avoid N-terminal E | nE 0.4 # Avoid N-terminal E | ||
| nGPG 0.1 # Avoid nxyG where x or y is P or G | nGPG 0.1 # Avoid nxyG where x or y is P or G | ||
| nQ 0.1 # Avoid N-terminal Q | nQ 0.1 # Avoid N-terminal Q | ||
| nxxG 0.3 # Avoid nxxG | nxxG 0.3 # Avoid nxxG | ||
| + | obs 2 # Bonus for observed peptides, usually > 1 | ||
| </PRE> | </PRE> | ||
| + | |||
| + | |||
| + | Below are some perhaps interesting example proteins to explore how the various scoring parameters affect the peptides selected. | ||
Revision as of 16:00, 22 May 2009
PABST is a tool to help users select the best potential peptides to use for Mass Spectrometric identification of a set of proteins. It merges various data sources and evaluates the results based on user-tunable parameters. The current default parameter weightings are shown below, and the lower sections show links to example peptides along with comments to aid in the development of the selection algorithm.
The script can be run with the -h flag, or no args at all, to see the usage statement below. The only required parameter is build_id, which the script uses to determine which atlas build to export peptides from. The default config file is shown below the usage stmt, these values will be used unless a user-defined config file is used. To get a template config file, simply execute the script with the -d flag and an example config file will be written to the CWD, which can then be edited as desired.
The config file specifies various sequence attributes and an associated score; each peptide sequence is evaluated for every attribute, and a composite score is reached by multiplying together the score for each that matches. Each peptide has 2 possible sources, empirical data from having been observed in the specified atlas build, and theoretical data from the electronic analysis of the reference database. Scores less than 1 will penalize matching sequences, scores greater than 1 will reward them. For example, if a sequence had both a Proline and a Serine, and the score for each is set to 0.5, then the final score will be multiplied by 0.5 * 0.5, or 0.25. If the bonus_obs param is set to 2, then the empirical (observed) suitability score will be multiplied by 2.
usage: fetch_best_peptides.pl -a build_id [ -t outfile -n obs_cutoff -p proteins_file -v -b .3 ]
-a, --atlas_build Numeric atlas build ID to query
-c, --config Config file defining penalites for various sequence
-d, --default_config prints an example config file with defaults in CWD,
named best_peptide.conf, will not overwrite existing
file. Exits after printing.
-p, --protein_file file of protein names, one per line. Should match
biosequence.biosequence_name
-s, --show_builds Print info about builds in db
-b, --bonus_obs Value by which observed peptide suitability score is
augmented relative to theoretical score, default 0.5.
-t, --tsv_file print output to specified file rather than stdout
-n, --n_peptides number of peptides to return per protein
-o, --obs_min Minimum n_obs to consider for observed peptides
-h, --help Print usage
-v, --verbose Verbose output, prints progress
C 0.3 # Avoid C D 1 # Slightly penalize D or S in general? DG 0.5 # Avoid dipeptide DG DP 0.5 # Avoid dipeptide DP M 0.3 # Avoid M NG 0.5 # Avoid dipeptide NG P 0.5 # Avoid P QG 0.5 # Avoid dipeptide QG S 1 # Slightly penalize D or S in general? W 0.1 # Avoid W Xc 0.5 # Avoid any C-terminal peptide max_l 0 # Maximum length for peptide max_p 1 # Penalty for peptides over max length min_l 0 # Minimum length for peptide min_p 1 # Penalty for peptides under min length nE 0.4 # Avoid N-terminal E nGPG 0.1 # Avoid nxyG where x or y is P or G nQ 0.1 # Avoid N-terminal Q nxxG 0.3 # Avoid nxxG obs 2 # Bonus for observed peptides, usually > 1
Below are some perhaps interesting example proteins to explore how the various scoring parameters affect the peptides selected.
https://db.systemsbiology.net/devDC/sbeams/cgi/shortURL?key=c87rxtje
Protein: ALCAM, moderate number of observations
https://db.systemsbiology.net/devDC/sbeams/cgi/shortURL?key=xsp03v1h
Protein with tons of observed peptides, lots of them NT or MC.
https://db.systemsbiology.net/devDC/sbeams/cgi/shortURL?key=h5bwnrt2
Protein with many fewer observations
https://db.systemsbiology.net/devDC/sbeams/cgi/shortURL?key=s2kvwg9r
Protein with moderate number of obs, mixed MGL/SGL
