Examples with DPPIsotopicPeakResult net.sf.mzmine.modules.visualization.spectra.simplespectra.datapointprocessing.datamodel.results.DPPIsotopicPeakResult used on opensource projects

Example 1 with DPPIsotopicPeakResult

use of net.sf.mzmine.modules.visualization.spectra.simplespectra.datapointprocessing.datamodel.results.DPPIsotopicPeakResult in project mzmine2 by mzmine.

the class IsotopePatternUtils method sortAndRemoveDuplicateIsotopicPeakResult.

/**
 * Sorts DPPIsotopicPeakResults by m/z and removes duplicates
 *
 * @param dp
 */
public static void sortAndRemoveDuplicateIsotopicPeakResult(ProcessedDataPoint dp) {
    List<DPPIsotopicPeakResult> results = getIsotopicPeakResults(dp);
    Collections.sort(results, (o1, o2) -> {
        return Double.compare(o1.getValue().getMZ(), o2.getValue().getMZ());
    });
    for (int i = 0; i < results.size() - 1; i++) {
        DPPIsotopicPeakResult a = results.get(i);
        DPPIsotopicPeakResult b = results.get(i + 1);
        if (a.getValue() == b.getValue()) {
            // logger.info("removed duplicates at positions " + i + ", " + j);
            results.remove(a);
        }
    }
    dp.removeAllResultsByType(ResultType.ISOTOPICPEAK);
    for (DPPIsotopicPeakResult r : results) dp.addResult(r);
}

Example 2 with DPPIsotopicPeakResult

use of net.sf.mzmine.modules.visualization.spectra.simplespectra.datapointprocessing.datamodel.results.DPPIsotopicPeakResult in project mzmine2 by mzmine.

the class IsotopePatternUtils method getIsotopicPeakResults.

/**
 * Returns a list of all DPPIsotopicPeakResults
 *
 * @param dp the ProcessedDataPoint to gather the list from.
 * @return List of all results, empty if no such results exists.
 */
@Nonnull
public static List<DPPIsotopicPeakResult> getIsotopicPeakResults(@Nonnull ProcessedDataPoint dp) {
    List<DPPIsotopicPeakResult> results = new ArrayList<>();
    if (!dp.resultTypeExists(ResultType.ISOTOPICPEAK))
        return results;
    List<DPPResult<?>> patternResults = dp.getAllResultsByType(ResultType.ISOTOPICPEAK);
    for (int i = 0; i < patternResults.size(); i++) results.add((DPPIsotopicPeakResult) patternResults.get(i));
    return results;
}

Example 3 with DPPIsotopicPeakResult

use of net.sf.mzmine.modules.visualization.spectra.simplespectra.datapointprocessing.datamodel.results.DPPIsotopicPeakResult in project mzmine2 by mzmine.

the class IsotopePatternUtils method mergeIsotopicPeakResults.

/**
 * Scans a ProcessedDataPoint (= parent) for DPPIsotopicPeakResults. If results exist, these
 * results are scanned for isotopic peak results, too. If results exist here aswell, they are
 * merged into the parent. This method recursively calls itself and will merge all results into
 * the parent peak. The results of the child peaks will be removed, the isotopic composition is
 * updated on every merge step, making it possible to be evaluated in later steps.
 *
 * Please note, that on bigger isotope patterns the parent might contain a peak twice. This has
 * the following reason (e.g.:) Let's assume an isotope pattern of C1 Cl1
 *
 * This isotope pattern will have the following compositions: A: 12C, 35Cl
 *
 * B: 13C, 35Cl
 *
 * C: 12C, 37Cl D: 13C, 37Cl
 *
 * When using the findIsotopicPeaks method, the following assignments will be made:
 *
 * A -> B (13C of A) A -> C (37Cl of A) B -> D (37Cl of B) C -> D (13C of C)
 *
 * As you can see, D has been assigned twice. This is correct behaviour of the method, but if the
 * convertIsotopicPeakResultsToPattern method was called now, it would contain peak D twice, even
 * though there was only one peak. Comparing isotope patterns now would lead to wrong results.
 * This is why the use of sortAndRemoveDuplicateIsotopicPeakResults before converting to an
 * isotope pattern is recommended.
 *
 * @param parent The peak to process
 */
public static void mergeIsotopicPeakResults(ProcessedDataPoint parent) {
    List<DPPIsotopicPeakResult> iprs = getIsotopicPeakResults(parent);
    if (iprs.isEmpty())
        return;
    List<Integer> charges = getChargeStates(iprs);
    for (DPPIsotopicPeakResult ipr : iprs) {
        ProcessedDataPoint child = ipr.getValue();
        if (child == parent)
            continue;
        mergeIsotopicPeakResults(child);
        List<DPPIsotopicPeakResult> childIPRS = getIsotopicPeakResults(child);
        for (DPPIsotopicPeakResult childIPR : childIPRS) {
            if (charges.contains(childIPR.getCharge())) {
                // make new result, combine isotopes
                DPPIsotopicPeakResult newResult = new DPPIsotopicPeakResult(childIPR.getValue(), ipr.getIsotope() + "" + childIPR.getIsotope(), childIPR.getCharge());
                parent.addResult(newResult);
                child.removeResult(childIPR);
            }
        }
    }
}

Example 4 with DPPIsotopicPeakResult

use of net.sf.mzmine.modules.visualization.spectra.simplespectra.datapointprocessing.datamodel.results.DPPIsotopicPeakResult in project mzmine2 by mzmine.

the class IsotopePatternUtils method findIsotopicPeaks.

/**
 * Searches for an isotopic peaks (pattern) of the data point dp within an array of data points by
 * the elements m/z differences.
 *
 * @param dp the base peak with lowest m/z.
 * @param originalDataPoints All the data points in consideration for isotope peaks.
 * @param mzTolerance the m/z tolerance.
 * @param pattern The isotope pattern of an element to search for.
 * @param mzrange the range of m/z to search for isotope peaks.
 * @return dp will be modified and given an DPPIsotopePatternResult.
 */
public static ProcessedDataPoint findIsotopicPeaks(ProcessedDataPoint dp, ProcessedDataPoint[] originalDataPoints, MZTolerance mzTolerance, ExtendedIsotopePattern pattern, Range<Double> mzrange, int maxCharge) {
    if (maxCharge < 1 || !mzrange.contains(dp.getMZ()))
        return dp;
    int i_dp = ArrayUtils.indexOf(dp, originalDataPoints);
    int numIsotopes = pattern.getDataPoints().length;
    for (int i_charge = 1; i_charge <= maxCharge; i_charge++) {
        Double[] bestppm = new Double[numIsotopes];
        ProcessedDataPoint[] bestdp = new ProcessedDataPoint[numIsotopes];
        bestppm[0] = 0.0;
        bestdp[0] = dp;
        // every isotope
        for (int isotopeindex = 1; isotopeindex < numIsotopes; isotopeindex++) {
            // this is the mass difference the current isotope peak would add to the base peak.
            double isoMzDiff = pattern.getDataPoints()[isotopeindex].getMZ() - pattern.getDataPoints()[0].getMZ();
            bestdp[isotopeindex] = (ProcessedDataPoint) findBestMZDiff(dp, originalDataPoints, i_dp, mzTolerance, isoMzDiff);
        }
        // element, else we have to discard the results
        for (int isotopeindex = 0; isotopeindex < numIsotopes; isotopeindex++) if (bestdp[isotopeindex] == null)
            return dp;
        // composition later on
        for (int isotopeIndex = 1; isotopeIndex < numIsotopes; isotopeIndex++) {
            // TODO; changed to 1
            // here
            ProcessedDataPoint p = bestdp[isotopeIndex];
            dp.addResult(new DPPIsotopicPeakResult(p, pattern.getIsotopeComposition(isotopeIndex), i_charge));
        }
    }
    return dp;
}

Example 5 with DPPIsotopicPeakResult

use of net.sf.mzmine.modules.visualization.spectra.simplespectra.datapointprocessing.datamodel.results.DPPIsotopicPeakResult in project mzmine2 by mzmine.

the class IsotopePatternUtils method convertIsotopicPeakResultsToPattern.

/**
 * Takes all DPPIsotopicPeakResults of one charge and puts them into one isotope pattern (per
 * charge).
 *
 * @param dp A ProcessedDataPoint
 * @param keepResults if false, all DPPIsotopicPeakResults will be removed from this data point.
 */
public static void convertIsotopicPeakResultsToPattern(ProcessedDataPoint dp, boolean keepResults) {
    sortAndRemoveDuplicateIsotopicPeakResult(dp);
    List<DPPIsotopicPeakResult> iprs = getIsotopicPeakResults(dp);
    if (iprs.isEmpty())
        return;
    List<Integer> charges = getChargeStates(iprs);
    List<ProcessedDataPoint> peaks = new ArrayList<>();
    List<String> isotopes = new ArrayList<>();
    peaks.add(dp);
    isotopes.add("");
    for (int charge : charges) {
        for (DPPIsotopicPeakResult ipr : iprs) {
            if (ipr.getCharge() == charge) {
                peaks.add(ipr.getValue());
                isotopes.add(mergeIsotopicPeakDescription(ipr.getIsotope()));
            }
        }
        ProcessedDataPoint[] dps = peaks.toArray(new ProcessedDataPoint[0]);
        String[] isos = isotopes.toArray(new String[0]);
        ExtendedIsotopePattern pattern = new ExtendedIsotopePattern(dps, IsotopePatternStatus.DETECTED, format.format(dp.getMZ()), /*+ Arrays.toString(isos)*/
        isos);
        dp.addResult(new DPPIsotopePatternResult(pattern, (ProcessedDataPoint[]) pattern.getDataPoints(), charge));
        peaks.clear();
        isotopes.clear();
    }
    if (!keepResults)
        dp.removeAllResultsByType(ResultType.ISOTOPICPEAK);
}