Examples with PeakList net.sf.mzmine.datamodel.PeakList used on opensource projects

Example 96 with PeakList

use of net.sf.mzmine.datamodel.PeakList in project mzmine2 by mzmine.

the class AdapMgfExportTask method run.

@Override
public void run() {
    setStatus(TaskStatus.PROCESSING);
    // Shall export several files?
    boolean substitute = fileName.getPath().contains(plNamePattern);
    // Process feature lists
    for (PeakList peakList : peakLists) {
        // Filename
        File curFile = fileName;
        if (substitute) {
            // Cleanup from illegal filename characters
            String cleanPlName = peakList.getName().replaceAll("[^a-zA-Z0-9.-]", "_");
            // Substitute
            String newFilename = fileName.getPath().replaceAll(Pattern.quote(plNamePattern), cleanPlName);
            curFile = new File(newFilename);
        }
        // Open file
        FileWriter writer;
        try {
            writer = new FileWriter(curFile);
        } catch (Exception e) {
            setStatus(TaskStatus.ERROR);
            setErrorMessage("Could not open file " + curFile + " for writing.");
            return;
        }
        try {
            exportPeakList(peakList, writer);
        } catch (IOException e) {
            setStatus(TaskStatus.ERROR);
            setErrorMessage("Error while writing into file " + curFile + ": " + e.getMessage());
            return;
        }
        // Cancel?
        if (isCanceled()) {
            return;
        }
        // Close file
        try {
            writer.close();
        } catch (Exception e) {
            setStatus(TaskStatus.ERROR);
            setErrorMessage("Could not close file " + curFile);
            return;
        }
        // treat one feature list only
        if (!substitute)
            break;
    }
    if (getStatus() == TaskStatus.PROCESSING)
        setStatus(TaskStatus.FINISHED);
}

Example 97 with PeakList

use of net.sf.mzmine.datamodel.PeakList in project mzmine2 by mzmine.

the class MzTabExportTask method run.

public void run() {
    setStatus(TaskStatus.PROCESSING);
    // Shall export several files?
    boolean substitute = fileName.getPath().contains(plNamePattern);
    // Total number of rows
    for (PeakList peakList : peakLists) {
        totalRows += peakList.getNumberOfRows();
    }
    // Process feature lists
    for (PeakList peakList : peakLists) {
        File curFile = fileName;
        try {
            // Filename
            if (substitute) {
                // Cleanup from illegal filename characters
                String cleanPlName = peakList.getName().replaceAll("[^a-zA-Z0-9.-]", "_");
                // Substitute
                String newFilename = fileName.getPath().replaceAll(Pattern.quote(plNamePattern), cleanPlName);
                curFile = new File(newFilename);
            }
            // Open file
            FileWriter writer;
            try {
                writer = new FileWriter(curFile);
            } catch (Exception e) {
                setStatus(TaskStatus.ERROR);
                setErrorMessage("Could not open file " + curFile + " for writing.");
                return;
            }
            // Metadata
            Metadata mtd = new Metadata();
            mtd.setMZTabMode(MZTabDescription.Mode.Summary);
            mtd.setMZTabType(MZTabDescription.Type.Quantification);
            mtd.setDescription(peakList.getName());
            mtd.addSoftwareParam(1, new CVParam("MS", "MS:1002342", "MZmine", MZmineCore.getMZmineVersion()));
            mtd.setSmallMoleculeQuantificationUnit(new CVParam("PRIDE", "PRIDE:0000330", "Arbitrary quantification unit", null));
            mtd.addSmallMoleculeSearchEngineScoreParam(1, new CVParam("MS", "MS:1001153", "search engine specific score", null));
            mtd.addFixedModParam(1, new CVParam("MS", "MS:1002453", "No fixed modifications searched", null));
            mtd.addVariableModParam(1, new CVParam("MS", "MS:1002454", "No variable modifications searched", null));
            // Create stable columns
            MZTabColumnFactory factory = MZTabColumnFactory.getInstance(Section.Small_Molecule);
            factory.addDefaultStableColumns();
            // Add optional columns which have stable order
            factory.addURIOptionalColumn();
            factory.addBestSearchEngineScoreOptionalColumn(SmallMoleculeColumn.BEST_SEARCH_ENGINE_SCORE, 1);
            final RawDataFile[] rawDataFiles = peakList.getRawDataFiles();
            int fileCounter = 0;
            for (RawDataFile file : rawDataFiles) {
                fileCounter++;
                /**
                 * TO DO: Add path to original imported raw file to MZmine and write it out here instead
                 */
                // MS run location
                MsRun msRun = new MsRun(fileCounter);
                msRun.setLocation(new URL("file:///" + file.getName()));
                mtd.addMsRun(msRun);
                mtd.addAssayMsRun(fileCounter, msRun);
                // Add samples to study variable assay
                for (UserParameter<?, ?> p : project.getParameters()) {
                    Assay assay = mtd.getAssayMap().get(fileCounter);
                    for (StudyVariable studyVariable : mtd.getStudyVariableMap().values()) {
                        if (studyVariable.getDescription().equals(String.valueOf(p) + ": " + String.valueOf(project.getParameterValue(p, file)))) {
                            mtd.addStudyVariableAssay(studyVariable.getId(), assay);
                        }
                    }
                }
                // Additional columns
                factory.addAbundanceOptionalColumn(new Assay(fileCounter));
                factory.addOptionalColumn(new Assay(fileCounter), "peak_mz", String.class);
                factory.addOptionalColumn(new Assay(fileCounter), "peak_rt", String.class);
                factory.addOptionalColumn(new Assay(fileCounter), "peak_height", String.class);
            }
            // Variable descriptions
            int parameterCounter = 0;
            for (UserParameter<?, ?> p : project.getParameters()) {
                for (Object e : ((ComboParameter<?>) p).getChoices()) {
                    parameterCounter++;
                    mtd.addStudyVariableDescription(parameterCounter, String.valueOf(p) + ": " + String.valueOf(e));
                    StudyVariable studyVariable = new StudyVariable(parameterCounter);
                    factory.addAbundanceOptionalColumn(studyVariable);
                }
            }
            // Write to file
            BufferedWriter out = new BufferedWriter(writer);
            out.write(mtd.toString());
            out.write(newLine);
            out.write(factory.toString());
            out.write(newLine);
            // Write data rows
            for (PeakListRow peakListRow : peakList.getRows()) {
                // Cancel?
                if (isCanceled()) {
                    return;
                }
                PeakIdentity peakIdentity = peakListRow.getPreferredPeakIdentity();
                if (exportall || peakIdentity != null) {
                    SmallMolecule sm = new SmallMolecule(factory, mtd);
                    if (peakIdentity != null) {
                        // Identity information
                        String identifier = escapeString(peakIdentity.getPropertyValue("ID"));
                        String database = peakIdentity.getPropertyValue("Identification method");
                        String formula = peakIdentity.getPropertyValue("Molecular formula");
                        String description = escapeString(peakIdentity.getPropertyValue("Name"));
                        String url = peakIdentity.getPropertyValue("URL");
                        if (identifier != null) {
                            sm.setIdentifier(identifier);
                        }
                        if (database != null) {
                            sm.setDatabase(database);
                        }
                        if (formula != null) {
                            sm.setChemicalFormula(formula);
                        }
                        if (description != null) {
                            sm.setDescription(description);
                        }
                        if (url != null) {
                            sm.setURI(url);
                        }
                    }
                    Double rowMZ = peakListRow.getAverageMZ();
                    int rowCharge = peakListRow.getRowCharge();
                    String rowRT = String.valueOf(peakListRow.getAverageRT());
                    if (rowMZ != null) {
                        sm.setExpMassToCharge(rowMZ);
                    }
                    if (rowCharge > 0) {
                        sm.setCharge(rowCharge);
                    }
                    if (rowRT != null) {
                        sm.setRetentionTime(rowRT);
                    }
                    int dataFileCount = 0;
                    for (RawDataFile dataFile : rawDataFiles) {
                        dataFileCount++;
                        Feature peak = peakListRow.getPeak(dataFile);
                        if (peak != null) {
                            String peakMZ = String.valueOf(peak.getMZ());
                            String peakRT = String.valueOf(String.valueOf(peak.getRT()));
                            String peakHeight = String.valueOf(peak.getHeight());
                            Double peakArea = peak.getArea();
                            sm.setOptionColumnValue(new Assay(dataFileCount), "peak_mz", peakMZ);
                            sm.setOptionColumnValue(new Assay(dataFileCount), "peak_rt", peakRT);
                            sm.setOptionColumnValue(new Assay(dataFileCount), "peak_height", peakHeight);
                            sm.setAbundanceColumnValue(new Assay(dataFileCount), peakArea);
                        }
                    }
                    out.write(sm.toString());
                    out.write(newLine);
                }
            }
            out.flush();
            out.close();
            writer.close();
        } catch (Exception e) {
            e.printStackTrace();
            setStatus(TaskStatus.ERROR);
            setErrorMessage("Could not export feature list to file " + curFile + ": " + e.getMessage());
            return;
        }
    }
    if (getStatus() == TaskStatus.PROCESSING)
        setStatus(TaskStatus.FINISHED);
}

Example 98 with PeakList

use of net.sf.mzmine.datamodel.PeakList in project mzmine2 by mzmine.

the class SiriusProcessingModule method runModule.

@Override
@Nonnull
public ExitCode runModule(@Nonnull MZmineProject project, @Nonnull ParameterSet parameters, @Nonnull Collection<Task> tasks) {
    final PeakList[] peakLists = parameters.getParameter(PeakListIdentificationParameters.peakLists).getValue().getMatchingPeakLists();
    for (final PeakList peakList : peakLists) {
        Task newTask = new PeakListIdentificationTask(parameters, peakList);
        tasks.add(newTask);
    }
    return ExitCode.OK;
}

Example 99 with PeakList

use of net.sf.mzmine.datamodel.PeakList in project mzmine2 by mzmine.

the class LocalSpectralDBSearchModule method runModule.

@Override
@Nonnull
public ExitCode runModule(@Nonnull MZmineProject project, @Nonnull ParameterSet parameters, @Nonnull Collection<Task> tasks) {
    PeakList[] peakLists = parameters.getParameter(LocalSpectralDBSearchParameters.peakLists).getValue().getMatchingPeakLists();
    for (PeakList peakList : peakLists) {
        Task newTask = new LocalSpectralDBSearchTask(peakList, parameters);
        tasks.add(newTask);
    }
    return ExitCode.OK;
}

Example 100 with PeakList

use of net.sf.mzmine.datamodel.PeakList in project mzmine2 by mzmine.

the class CSVExportTask method run.

@Override
public void run() {
    setStatus(TaskStatus.PROCESSING);
    // Shall export several files?
    boolean substitute = fileName.getPath().contains(plNamePattern);
    // Total number of rows
    for (PeakList peakList : peakLists) {
        totalRows += peakList.getNumberOfRows();
    }
    // Process feature lists
    for (PeakList peakList : peakLists) {
        // Filename
        File curFile = fileName;
        if (substitute) {
            // Cleanup from illegal filename characters
            String cleanPlName = peakList.getName().replaceAll("[^a-zA-Z0-9.-]", "_");
            // Substitute
            String newFilename = fileName.getPath().replaceAll(Pattern.quote(plNamePattern), cleanPlName);
            curFile = new File(newFilename);
        }
        // Open file
        FileWriter writer;
        try {
            writer = new FileWriter(curFile);
        } catch (Exception e) {
            setStatus(TaskStatus.ERROR);
            setErrorMessage("Could not open file " + curFile + " for writing.");
            return;
        }
        exportPeakList(peakList, writer, curFile);
        // Cancel?
        if (isCanceled()) {
            return;
        }
        // Close file
        try {
            writer.close();
        } catch (Exception e) {
            setStatus(TaskStatus.ERROR);
            setErrorMessage("Could not close file " + curFile);
            return;
        }
        // treat one feature list only
        if (!substitute)
            break;
    }
    if (getStatus() == TaskStatus.PROCESSING)
        setStatus(TaskStatus.FINISHED);
}