refactored project for easier extension

* split value collection/metric calculation per topic
* extensive documentation (numpy doc) for functions
TODO:
- improve naming consistency
- migrate unit tests
- replace rpy2 with plotly.express

.devcontainer/Dockerfile

 FROM python:3.6.9-slim-buster
-#FROM python:3.6.5-slim-jessie
-#FROM python:2.7-slim-jessie
- 
+
 ENV DEBIAN_FRONTEND noninteractive 
  
 RUN apt-get update && apt-get install -y --no-install-recommends --no-install-suggests \ 
@@ -73,10 +71,11 @@ RUN Rscript -e "library('devtools'); install_github('twitter/AnomalyDetection')"
 
 RUN pip install pip --upgrade
 RUN pip install setuptools --upgrade
-RUN pip install numpy mypy pyopenms==2.5.*
-RUN pip install jupyter rpy2 flask pytest pronto biopython pandas requests plotly-express toposort
+RUN pip install numpy mypy jupyter rpy2 flask pytest
 RUN pip install --force-reinstall 'pytest<=5.0.1'
 RUN pip install -U git+https://github.com/bigbio/mzqc-pylib.git#egg=mzqc-pylib
+RUN pip install pronto biopython pandas requests plotly-express toposort click
+RUN pip install pyopenms==2.5.* 
 
 #RUN pip install -e .  # devcontainer.json: "postCreateCommand": "pip install -e ."
 

.devcontainer/devcontainer.json

@@ -2,7 +2,9 @@
 	"name": "MZQC Python Development container",
 	"dockerFile": "Dockerfile",
 	"context": "..",
-	"extensions": ["ms-python.python", "littlefoxteam.vscode-python-test-adapter", "ms-azuretools.vscode-docker", "hbenl.vscode-test-explorer"],
+	"extensions": ["ms-python.python", "littlefoxteam.vscode-python-test-adapter", 
+		"ms-azuretools.vscode-docker", "hbenl.vscode-test-explorer",
+		"njpwerner.autodocstring"],
 	"settings": {"python.pythonPath": "/usr/local/bin/python"},
 	"postCreateCommand": "sudo pip install -U -e .",
 	"runArgs": ["-u", "vscode", "-v", "/media/walzer/My Passport2/mzqc-stuff:/data"]

QCCalculator/cli.py

@@ -8,7 +8,8 @@ from typing import List
 
 import pyopenms as oms
 from mzqc import MZQCFile as qc
-from .qccalculator import getBasicQuality, getIDQuality
+# from .qccalculator import getBasicQuality, getIDQuality
+from QCCalculator import utils, basicqc, idqc, idqcmq, enzymeqc, masstraceqc 
 
 rqs: List[qc.RunQuality] = list()
 sqs: List[qc.SetQuality] = list()
@@ -67,7 +68,7 @@ def full(filename, mzid=None, idxml=None):
     """Calculate all possible metrics for these files. These data sources will be included in set metrics."""
     exp = oms.MSExperiment()
     oms.MzMLFile().load(click.format_filename(filename), exp)
-    rq = getBasicQuality(exp)  
+    rq = basicqc.getBasicQuality(exp)  
     
     if idxml and mzid:
         with click.Context(command) as ctx:
@@ -97,11 +98,11 @@ def full(filename, mzid=None, idxml=None):
         oms_id = oms.MzIdentMLFile()
         idf = mzid
     if idxml:
-        oms_id = oms.MzIdentMLFile()
+        oms_id = oms.IdXMLFile()
         idf = idxml
     if idf:
         oms_id.load(click.format_filename(idf), pros, peps)
-        rq.qualityMetrics.extend(getIDQuality(exp, pros, peps, ms2num))
+        rq.qualityMetrics.extend(idqc.getIDQuality(exp, pros, peps, ms2num))
     rqs.append(rq)
 
     finale()
@@ -114,7 +115,7 @@ def maxq(filename, zipurl, rawname):
     """Calculate all possible metrics for these files. These data sources will be included in set metrics."""
     exp = oms.MSExperiment()
     oms.MzMLFile().load(click.format_filename(filename), exp)
-    rq = getBasicQuality(exp)  
+    rq = basicqc.getBasicQuality(exp)  
     
     ms2num = 0
     for x in rq.qualityMetrics:
@@ -129,12 +130,12 @@ def maxq(filename, zipurl, rawname):
         ms2num = 1
 
     try:
-        mq,params = get_mq_zipped_evidence(mq_zip_url)
+        mq,params = idqcmq.loadMQZippedResults(mq_zip_url)
         if not rawname:
             logging.warning("Infering rawname from mzML")
             rawname = basename(exp.getExperimentalSettings().getSourceFiles()[0].getNameOfFile().decode()) # TODO split extensions
 
-        rq.qualityMetrics.extend(getMQMetrics(rawname, params,mq, ms2num))
+        rq.qualityMetrics.extend(idqcmq.getMQMetrics(rawname, params,mq, ms2num))
         rqs.append(rq)
     except:
         logging.warn("Retrieving any results from the URL failed.")
@@ -148,7 +149,7 @@ def basic(filename):
     """Calculate the basic metrics available from virtually every mzML file."""
     exp = oms.MSExperiment()
     oms.MzMLFile().load(click.format_filename(filename), exp)
-    rq = getBasicQuality(exp)  
+    rq = basicqc.getBasicQuality(exp)  
     rqs.append(rq)
 
     finale()

QCCalculator/enzymeqc.py

+import warnings
+import requests
+import re
+from collections import defaultdict
+from itertools import chain
+from typing import Any, Callable, Dict, List, Optional, Set, Tuple, Union, Pattern
+
+from Bio import SeqIO, SeqRecord
+from Bio.SeqUtils import ProtParam
+from mzqc import MZQCFile as mzqc
+import pyopenms as oms
+import numpy as np
+
+from QCCalculator import utils
+
+"""
+Methods to calculate quality metrics related to digestion enzyme use during sample preparation and identification process
+"""
+
+def getCoverageRatios(pro_ids: oms.ProteinIdentification, 
+                pep_ids: List[oms.PeptideIdentification], 
+                fasta= Dict[str,SeqRecord.SeqRecord], fetch= False) -> List[mzqc.QualityMetric]:
+    """
+    getCoverageRatios calculates the coverage ratios per protein from the identified searchspace.
+
+    Calculating the coverage from all individual petide identification also requires all protein 
+    sequences expected to be known. For this there are two options, either retrieve the sequences 
+    from the originally used fasta, or try to retrieve the sequences via UniProt through the
+    accessions with the PeptideHits.
+
+    Parameters
+    ----------
+    pro_ids : List[oms.ProteinIdentification]
+        The PyOpenMS ProteinIdentification as from reading a common identification file
+    pep_ids : List[oms.PeptideIdentification]
+        List of PyOpenMS PeptideIdentification as from reading a common identification file
+    fasta : [type], optional
+        Dictionary of sequences from a fasta file, Dict[accession,SeqRecord] by default Dict[str,SeqRecord.SeqRecord]
+    fetch : bool, optional
+        If set true, will attempt to retrieve sequences by accession, is ignored if `fasta` is provided, by default False
+
+    Returns
+    -------
+    List[mzqc.QualityMetric]
+        [description]
+    """   
+    metrics: List[mzqc.QualityMetric] = list()
+
+    # check all proteinhits have seq set
+    # first via proteinhits, missing then either via fasta or 
+    # calc coverage 
+    missing_acc = list()
+    nup = list()
+    for p in pro_ids.getHits():
+        ac = p.getAccession()
+        nup.append(oms.ProteinHit(p)) 
+        if not p.getSequence():
+            if fasta:
+                nup[-1].setSequence(str(fasta.get(ac,SeqRecord.SeqRecord('')).seq))
+            # if still no sequence
+            if not p.getSequence():
+                missing_acc.append(ac)
+
+    if missing_acc:
+        uniprot = {x.id: x for x in utils.getUniProtSequences(missing_acc)}
+        for n in nup:
+            ac = n.getAccession()
+            if not n.getSequence():
+                n.setSequence(str(uniprot.get(ac,SeqRecord.SeqRecord('')).seq))
+        urx = re.compile('\w*\|(\w*)\|\w*')
+        uniprot = {re.search(urx, x.id).group(): x for x in utils.getUniProtSequences(missing_acc)}
+        del uniprot['']
+        for n in nup:
+            ac = n.getAccession()
+            if not n.getSequence():
+                n.setSequence(str(uniprot.get(ac,SeqRecord.SeqRecord('')).seq))
+
+    coverage_tab: Dict[str,List[Any]] = defaultdict(list)
+    na = [n.getAccession() for n in nup if not n.getSequence()]
+    nup = [n for n in nup if n.getSequence()]
+
+    pro_ids.setHits(nup)
+    pro_ids.computeCoverage(pep_ids)
+
+    for p in pro_ids.getHits():
+        coverage_tab['Accession'].append(p.getAccession())
+        coverage_tab['Coverage'].append(p.getCoverage())
+        coverage_tab['Length'].append(len(p.getSequence()))
+        # TODO figure out decoy string by fasta
+        coverage_tab['TD'].append('decoy' if 'decoy' in p.getAccession().lower() else 'target')
+
+    for n in na:
+        coverage_tab['Accession'].append(n.getAccession())
+        coverage_tab['Coverage'].append('NA')
+        coverage_tab['Length'].append('NA')
+        coverage_tab['TD'].append('decoy' if 'decoy' in n.getAccession().lower() else 'target')
+
+    metrics.append(
+        mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Protein coverage", 
+                value=coverage_tab)
+    )
+
+    return metrics
+
+def getPeptideLengthMetrics(identification_sequence_metrics:mzqc.QualityMetric) -> List[mzqc.QualityMetric]:
+    """
+    describePeptideLengthMetrics calculates the descriptive statistics metrics for identified sequences' length
+    
+    From the proto-metrics on identification sequences, the function calculates descriptive statistics metrics for 
+    the distribution of peak density from all involved mass spectra. 
+    Namely, mean, standard deviation, Quartiles, and 1.5*IQR outliers.
+
+    Parameters
+    ----------
+    identification_sequence_metrics : mzqc.QualityMetric
+        QualityMetric with 'peptide' value, filtered for final outcome 
+
+    Returns
+    -------
+    List[mzqc.QualityMetric]
+        List of resulting QualityMetrics
+    """    
+    metrics: List[mzqc.QualityMetric] = list() 
+
+    regex_mod = r'(\([^\(]*\))'
+    regex_noaa = r'([^A-Za-z])'
+    # TODO test this: '.(iTRAQ4plex)M(Oxidation)C(Carbamidomethyl)HNVNR'
+    lengths = np.array([len(re.sub(regex_noaa, '', re.sub(regex_mod, '', x))) for x in identification_sequence_metrics.value['peptide'] ])
+    
+    q1, q2, q3, s, m, ol = utils.extractDistributionStats(lengths)
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Identified peptide lengths Q1, Q2, Q3", 
+                value=[q1, q2, q3])
+    )
+
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Identified peptide lengths sigma", 
+                value=s)
+    )
+
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Identified peptide lengths mean", 
+                value=m)
+    )
+
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Identified peptide lengths +/-1.5*IQR outlier", 
+                value=ol)
+    )
+      
+    return metrics
+
+def matchEnzyme(enzre: Pattern, pepseq: str) -> Tuple[int,int]:
+    """
+    matchEnzyme matches a peptide sequence against a regular expression pattern
+
+    The regular expression pattern is matched against the peptide sequence 
+    and the matches counted according to their position/type. For that, the 
+    peptide sequences should include the amino acids before and after as they 
+    occurr in the protein. It is distinguished between match/semi (at the peptide 
+    end(s)) and internal matches. This makes for the return values of 
+    match/semi/none and number of internal matches (a.k.a. missed cleavages).
+
+    Parameters
+    ----------
+    enzre : re._pattern_type
+        Pattern as created by re.compile(...)
+        
+    pepseq : str
+        amino acid sequence string
+
+    Returns
+    -------
+    Tuple(int,int)
+        First int indicates matched (2) semi matched (1) none (0), second int is the count or internal matches
+    """    
+    matches = np.array([x.start() if x.start()==x.end() else None for x in enzre.finditer(pepseq)])
+    is_matched = False
+    is_semi = False
+    if 1 in matches and len(pepseq)-1 in matches:
+        is_matched = True
+        internal_matches = len(matches) -2
+    elif 1 in matches or len(pepseq)-1 in matches:
+        internal_matches = len(matches) - 1
+        is_semi = True
+    else:
+        internal_matches = len(matches)
+
+    return (2 if is_matched else 1 if is_semi else 0, internal_matches)
+
+def getEnzymeContaminationMetrics(pep, pro, force_enzymes = False) -> List[mzqc.QualityMetric]:
+    """
+    getEnzymeContaminationMetrics calculates enzyme and enzyme contamination metrics from the 
+    identifications given.
+
+    The function calculates the number of missed cleavages (internal), peptide length distribution, 
+    and peptide boundaries matching known enzyme patterns from the given identifications. Matching 
+    against digestion enzyme patterns other than the enyme used for identification processess has to
+    be switched with 'force_enzymes' and is sensible if the identification was conducted with 
+    unspecific cleavage to detect enzyme contamination or enzyme setting mixup is suspected.
+
+    Parameters
+    ----------
+    pro : List[oms.ProteinIdentification]
+        List of PyOpenMS ProteinIdentification as from reading a common identification file
+    pep : List[oms.PeptideIdentification]
+        List of PyOpenMS PeptideIdentification as from reading a common identification file
+    force_enzymes : bool, optional
+        If set, will force checking the identified peptide sequences against other known 
+        digestion enzyme patterns. By default False
+
+    Returns
+    -------
+    List[mzqc.QualityMetric]
+        List of resulting QualityMetrics
+    """    
+    metrics: List[mzqc.QualityMetric] = list() 
+    
+    # include all psm actually does not make much sense to assess the enzyme efficiency
+    gre = {pro[0].getSearchParameters().digestion_enzyme.getName(): 
+                re.compile(pro[0].getSearchParameters().digestion_enzyme.getRegEx())}
+    
+    #TODO pyopenms wrappers for DigestionEnzymeDB etc
+    # li: List = list()
+    # oms.DigestionEnzymeDB().getAllNames(li)
+    # ore = {e: re.compile(oms.DigestionEnzymeDB().getEnzyme(e).getRegEx()) for e in li 
+    #            if e not in gre and e != 'no cleavage'}
+    
+    enzymematch_tab: Dict[str,List[Any]] = defaultdict(list)
+    missed_ranks = list()
+    matched_ranks = list()
+    # alt = dict()
+    for i,pepi in enumerate(pep):
+        pepi.sort()
+        spec_id = pepi.getMetaValue('spectrum_reference') \
+                    if pepi.metaValueExists('spectrum_reference') else i
+        for i,h in enumerate(pepi.getHits()):
+            pepseq = h.getPeptideEvidences()[0].getAABefore() \
+                    + h.getSequence().toUnmodifiedString() \
+                    + h.getPeptideEvidences()[0].getAAAfter()
+                
+            is_matched, internal_matches = matchEnzyme(next(iter(gre.values())), pepseq)
+            if i ==0:
+                enzymematch_tab['native_id'].append(spec_id)
+                enzymematch_tab['matched'].append(is_matched)
+                enzymematch_tab['missed'].append(internal_matches)
+            else:
+                missed_ranks.append(internal_matches)
+                matched_ranks.append(is_matched)
+
+            # if force_enzymes or not is_matched:
+            #     oth_enz_matched = {k: matchEnzyme(v, pepseq) for k,v in ore.items()}
+            #     alt[spec_id] = oth_enz_matched
+
+    if len(missed_ranks):
+        arr = np.array(missed_ranks)
+        q1, q2, q3, s, m, ol = utils.extractDistributionStats(arr)
+        metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Q1, Q2, Q3 of missed clevage counts for all lower rank identifications.", 
+                value=[q1, q2, q3])
+        )
+
+        metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Sigma of missed clevage counts for all lower rank identifications.",
+                    value=s)
+        )
+
+        metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Mean of missed clevage counts for all lower rank identifications.",
+                    value=m)
+        )
+
+        metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Missed clevage count for all lower rank identifications +/-1.5*IQR outlier",
+                    value=ol)
+        )
+
+    if len(matched_ranks):
+        mdl: Dict[int,int] = defaultdict(int)
+        arr = np.array(matched_ranks)
+        uniq, counts = np.unique(arr, return_counts=True)
+        mdl.update(dict(zip(uniq,counts)))
+        metrics.append(
+            mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Match/semi/none counts for all lower rank identifications.", 
+                    value=[mdl[2], mdl[1],mdl[0]])
+        )
+
+    metrics.append(
+        mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Missed cleavages", 
+                value=enzymematch_tab)
+    )
+
+    arr = np.array(enzymematch_tab['missed'])
+    q1, q2, q3, s, m, ol = utils.extractDistributionStats(arr)
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+            accession="QC:0000000", 
+            name="Q1, Q2, Q3 of missed clevage counts for top identifications.", 
+            value=[q1, q2, q3])
+    )
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Sigma of missed clevage counts for top identifications.",
+                value=s)
+    )
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Mean of missed clevage counts for top identifications.",
+                value=m)
+    )
+
+    metrics.append(mzqc.QualityMetric(cvRef="QC", 
+                accession="QC:0000000", 
+                name="Missed clevage count for top identifications +/-1.5*IQR outlier",
+                value=ol)
+    )
+
+    return metrics
+    
+# def calcCoverageHelperDatabase():
+    # import xml.etree.cElementTree as cet
+    # sdbs: List = list()
+    # source = "tests/CPTAC_CompRef_00_iTRAQ_01_2Feb12_Cougar_11-10-09.mzid"
+    # for event, elem in cet.iterparse(source):
+    #     sdb: Dict = dict()
+    #     if elem.tag.endswith("SearchDatabase"):
+    #         sdb = elem.attrib
+    #         sdb['cvs'] = list()
+    #         for chil in elem.getchildren():   
+    #             if chil.tag.endswith("DatabaseName"):
+    #                 for subchil in chil.getchildren():
+    #                     # print("#" + subchil)
+    #                     if subchil.tag.endswith("cvParam") and 'accession' in subchil.attrib and  subchil.attrib['accession'] == "MS:1001013":
+    #                         sdb['databasename'] = subchil.attrib['value']
+    #                         # print(subchil.attrib)
+    #                         subchil.clear()
+    #             elif chil.tag.endswith("cvParam"):
+    #                 print(chil.tag)
+    #                 sdb['cvs'].append(chil.attrib)
+    #                 print(chil.attrib)
+    #                 chil.clear()
+    #         sdbs.append(sdb)
+    #     elif not(elem.tag.endswith("DatabaseName") or elem.tag.endswith("cvParam")):
+    #         elem.clear()
+    #TODO unit tests
+    # XMAGHHHEHEQERDHEQEHEHDSLQRP
+    # KPNPASMX
+    # RPSTNDPTSCCSX

QCCalculator/idqcmq.py

+import io
+import zipfile
+import urllib.request
+import warnings
+from itertools import chain
+from typing import Any, Callable, Dict, List, Optional, Set, Tuple, Union
+
+import pandas
+import pronto
+from Bio import SeqIO, SeqRecord
+from Bio.SeqUtils import ProtParam
+from mzqc import MZQCFile as mzqc
+
+from QCCalculator import utils
+
+"""
+Calculate id based metrics from MaxQuant result files
+"""
+
+def loadMQZippedResults(url: str) -> Tuple[pandas.DataFrame,pandas.DataFrame]:
+    """
+    get_mq_zipped_evidence acquires the necessary MQ inputfiles from a URL to a zipped archive
+
+    The predominant way identifications from MQ are stored in open mass spectrometry data repositories is in a zip file for the submission. 
+    The methods loads the archive and retrieves the QC metric relevant result files from the archive.
+
+    Parameters
+    ----------
+    url : str
+        A URL to a zip file with MQ result files.
+
+    Returns
+    -------
+    Tuple[pandas.DataFrame,pandas.DataFrame]
+        The parameters and evidence files from a MaxQuant result rehashed in accessible pandas dataframes.
+    """    
+    with urllib.request.urlopen(url, timeout=10) as dl:
+        with zipfile.ZipFile(io.BytesIO(dl.read())) as z:
+            ef = 'evidence.txt'
+            pf = 'parameters.txt'
+            ld = dict()  # {'ev':'evidence.txt', 'pa':'parameters.txt'}
+            dirs = dict()  # {f: {'ev':'evidence.txt', 'pa':'parameters.txt'} }
+            for f in z.namelist():
+                if(z.getinfo(f).is_dir()):
+                    dirs[f] = dict()
+                elif f == ef:
+                    ld['ev'] = f
+                elif f == pf:
+                    ld['pa'] = f
+
+            if len(ld) < 2:
+                for f in z.namelist():
+                    for d in dirs.keys():
+                        # exact expected match otherwise oddities like 'SEARCH/._parameters.txt' are picked up
+                        if f == d+ef:
+                            dirs[d]['ev'] = f
+                        elif f == d+pf:
+                            dirs[d]['pa'] = f
+
+                dirs = {k:v for k,v in dirs.items() if len(v)>0}
+                if len(dirs) > 1:
+                    warnings.warn("MQ result zip contains more than one results folder.", Warning)
+                elif len(dirs) < 1:
+                    warnings.warn("MQ result zip contains no results, even in subfolders.", Warning)
+                    return None, None
+
+                ld = next(iter(dirs.values()))
+                if len(ld) < 2:
+                    warnings.warn("MQ result zip contains no results.", Warning)
+                    return None, None
+
+            with z.open(ld['ev']) as e:
+                ev = pandas.read_csv(e,sep='\t')
+                ev.columns = map(str.lower, ev.columns)
+            with z.open(ld['pa']) as p:
+                pa = pandas.read_csv(p,sep='\t', dtype={'Parameter':str})
+                pa.columns = map(str.lower, pa.columns)
+                pa['parameter'] = pa['parameter'].str.lower()
+                pa.set_index('parameter', inplace=True)
+            return pa,ev
+
+def getMQMetrics(target_raw: str, params: pandas.DataFrame, evidence: pandas.DataFrame, ms2num: int = 0) -> List[mzqc.QualityMetric]: 
+    """
+    getMQMetrics calculates id based QC metrics from MaxQuant results as close as possible to the way they are calculated from regular id files.
+
+    For a given raw file (name), the respective results are extracted from dataframes derived off the parameters and evidence files from a 
+    MaxQuant result (of potentially multiple raw files combined analysis). As many metrics similar or equal to those dependent of regular id files
+    are calculated.
+
+    Parameters
+    ----------
+    target_raw : str
+        The name of the raw file (as per MaxQuant usage without file type extension)
+    params : pandas.DataFrame
+        Dataframe with data from the parameters result file as produced by MaxQuant and stratified column names
+    evidence : pandas.DataFrame
+        Dataframe with data from the evidence result file as produced by MaxQuant and stratified column names
+    ms2num : int, optional
+        The total number of tandem spectra as from the id-free metrics, by default 0
+
+    Returns
+    -------
+    List[mzqc.QualityMetric]
+        A list of QualityMetrics close to what is calculated from a regular id-based QC calculation.
+    """    
+    if not target_raw in evidence['raw file'].unique():
+        return list()  # TODO warn
+    else:
+        mq_metrics : List[mzqc.QualityMetric] = list()
+        #https://stackoverflow.com/questions/17071871/how-to-select-rows-from-a-dataframe-based-on-column-values
+        target_mq = evidence.loc[(evidence['raw file'] == target_raw) & (evidence['ms/ms scan number'].notnull())]
+
+        mq_metrics.append(
+            mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Sequence database name", 
+                    value=params.loc['fasta file']['value'])
+        )
+
+        proteins = len(target_mq['leading proteins'].unique()) 
+        mq_metrics.append(
+            mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Total number of identified proteins", 
+                    value=proteins)
+        )
+
+        # #     name="Total number of PSM",   # NA
+        # metrics.append(
+        #     mzqc.QualityMetric(cvRef="QC", 
+        #             accession="QC:0000000", 
+        #             name="Total number of PSM", 
+        #             value=psm_count)
+        # )
+
+        mq_metrics.append(
+            mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Total number of identified peptide spectra", 
+                    value=len(target_mq))
+        )
+
+        peptides = len(target_mq['sequence'].unique())
+        mq_metrics.append(
+            mzqc.QualityMetric(cvRef="QC", 
+                    accession="QC:0000000", 
+                    name="Total number identified unique peptide sequences", 
+                    value=peptides)
+        )
+
+        score_type = "Andromeda:score"
+        psims = utils.obtainOntology("psi-ms")
+
+        name_indexed = {psims[x].name: psims[x] for x in psims}
+        score_indexed = {x.name: x for x in chain(psims['MS:1001143'].subclasses(),psims['MS:1001153'].subclasses(),psims['MS:1002347'].subclasses(),psims['MS:1002363'].subclasses())}
+
+        if score_type in name_indexed:
+            if not score_type in score_indexed:
+                warnings.warn("Score type does not correspond to a score type in the OBO, proceed at own risk.", Warning)
+                score_col_name = name_indexed[score_type].id
+            else:
+                score_col_name = score_indexed[score_type].id
+        else:
+            warnings.warn("OBO does not contain any entry matching the identification score, proceed at own risk.", Warning)
+            score_col_name = score_type
+
+
+        identification_scoring_metrics = target_mq[['retention time',