private void normalize() {
List<AssayType> assayTypes = Arrays.asList(AssayType.GCP, AssayType.P100);
// do loop for each assay e.g. P100, GCP
for (AssayType assayType : assayTypes) {
log.info("Normalize matrix of peak values for assay: {}", assayType);
List<PeakArea> allPeakAreas = peakAreaRepository.findByGctFileAssayType(assayType);
// inefficient, try with database count
int numberOfPeptides = peptideAnnotationRepository.findByAssayType(assayType).size();
int numberOfReplicates = replicateAnnotationRepository.findByAssayType(assayType).size();
ArrayList<Integer> mapPeptideIdToRowId = new ArrayList<>();
ArrayList<Integer> mapReplicateIdToColumnId = new ArrayList<>();
// double[][] matrix = new double[replicates][peptides];
// init matrix with sizes
List<List<Double>> peaksAsMatrix = new ArrayList<>(numberOfReplicates);
for (int i = 0; i < numberOfReplicates; i++) {
peaksAsMatrix.add(new ArrayList<>(numberOfPeptides));
}
for (PeakArea peakArea : allPeakAreas) {
int peptideId = Math.toIntExact(peakArea.getPeptideAnnotation().getId());
int replicateId = Math.toIntExact(peakArea.getReplicateAnnotation().getId());
Double rawValue = peakArea.getValue();
int mappedRowId;
int mappedColumnId;
if (!mapPeptideIdToRowId.contains(peptideId)) {
mapPeptideIdToRowId.add(peptideId);
}
mappedRowId = mapPeptideIdToRowId.indexOf(peptideId);
if (!mapReplicateIdToColumnId.contains(replicateId)) {
mapReplicateIdToColumnId.add(replicateId);
}
mappedColumnId = mapReplicateIdToColumnId.indexOf(replicateId);
peaksAsMatrix.get(mappedColumnId).set(mappedRowId, rawValue);
}
List<List<Double>> outputMatrix = Normalizer.quantileAndZScoreNormalize(peaksAsMatrix);
// write normalized values back to DB
for (int i = 0; i < numberOfReplicates; i++) {
for (int j = 0; j < numberOfPeptides; j++) {
Double normalizedValue = outputMatrix.get(i).get(j);
Long databaseReplicateId = mapReplicateIdToColumnId.get(i).longValue();
Long databasePeptideId = mapPeptideIdToRowId.get(j).longValue();
List<PeakArea> peakAreas =
peakAreaRepository
.findByGctFileAssayTypeAndReplicateAnnotationIdAndPeptideAnnotationId(
assayType, databaseReplicateId, databasePeptideId);
assert peakAreas.size() == 1;
PeakArea peakArea = peakAreas.get(0);
peakArea.setNormalizedValue(normalizedValue);
// Fill in normalized value field in DB
peakAreaRepository.save(peakArea);
}
}
log.info(
"Normalized assay: {} peptides: {}, replicates: {}.",
assayType,
numberOfPeptides,
numberOfReplicates);
}
}
private void loadDataPoints() throws IOException, CommandException {
log.info("Loading peak areas from panorama gct files");
List<String> gctDownloadUrls = connectPanorama.gctDownloadUrls(true);
for (String url : gctDownloadUrls) {
HashMap<String, List<ParseGCT.AnnotationValue>> metaPeptides = new HashMap<>();
HashMap<String, List<ParseGCT.AnnotationValue>> metaReplicas = new HashMap<>();
ArrayList<ParseGCT.PeptideReplicatePeak> peakValues = new ArrayList<>();
try {
parser.parseToRepository(url, peakValues, metaPeptides, metaReplicas);
} catch (Exception e) {
}
GctFile gctfile = new GctFile(url);
int runId = UtilsParse.parseRunId(url);
String runIdUrl = connectPanorama.getRunIdLink(gctfile);
gctfile.setRunId(runId);
gctfile.setRunIdUrl(runIdUrl);
gctFileRepository.save(gctfile);
List<String> probeNameIds = new ArrayList<>(metaPeptides.keySet());
AssayType assayType = UtilsParse.parseArrayTypeFromUrl(url);
HashMap<String, Integer> peptideIdsForChromatogramsUrl =
connectPanorama.getPeptideIdsFromJSON(probeNameIds, assayType, runId);
for (ParseGCT.PeptideReplicatePeak peakFromGct : peakValues) {
String peptideId = peakFromGct.getPeptideId();
String replicateId = peakFromGct.getReplicateId();
PeptideAnnotation peptideAnnotation =
peptideAnnotationRepository.findFirstByPeptideId(peptideId);
ReplicateAnnotation replicateAnnotation =
replicateAnnotationRepository.findFirstByReplicateId(replicateId);
if (peptideAnnotation == null) {
log.warn("Peptide annotation is null");
}
if (replicateAnnotation == null) {
log.warn("Replicate annotation is null");
}
Double peakAreaValue = peakFromGct.getPeakArea();
for (ParseGCT.AnnotationValue annotationObject : metaPeptides.get(peptideId)) {
String annotationName = annotationObject.getAnnotationName();
String annotationValue = annotationObject.getAnnotationValue();
if (annotationName.equals("pr_probe_suitability_manual")
&& annotationValue.equals("FALSE")) {
peakAreaValue = null;
}
}
String chromatogramUrl =
connectPanorama.getChromatogramUrl(
assayType, peptideIdsForChromatogramsUrl.get(peptideId), replicateId);
PeakArea peakArea =
new PeakArea(
gctfile, peptideAnnotation, replicateAnnotation, peakAreaValue, chromatogramUrl);
peakAreaRepository.save(peakArea);
}
}
}