Merge pull request #922 from Mailaender/area-percent-external-quant

Added external quantitation reference entry to area % report
eclipse-chemclipse · Feb 25, 2022 · c135c2f · c135c2f
2 parents 7231ce1 + e64c864
commit c135c2f
Showing 1 changed file with 16 additions and 0 deletions.
diff --git a/...txt/src/org/eclipse/chemclipse/chromatogram/xxd/report/supplier/txt/io/ReportWriter2.java b/...txt/src/org/eclipse/chemclipse/chromatogram/xxd/report/supplier/txt/io/ReportWriter2.java
@@ -32,6 +32,7 @@
 import org.eclipse.chemclipse.model.core.IPeakModel;
 import org.eclipse.chemclipse.model.identifier.IIdentificationTarget;
 import org.eclipse.chemclipse.model.identifier.ILibraryInformation;
+import org.eclipse.chemclipse.model.quantitation.IQuantitationEntry;
 import org.eclipse.chemclipse.msd.model.core.IChromatogramMSD;
 import org.eclipse.chemclipse.msd.model.core.IChromatogramPeakMSD;
 import org.eclipse.chemclipse.msd.model.core.IPeakModelMSD;
@@ -113,6 +114,8 @@ private void printAreaPercentList(PrintWriter printWriter, IChromatogram<? exten
 		printWriter.print("Retention Time [Minutes]");
 		printWriter.print(DELIMITER);
 		printWriter.print("Purity");
+		printWriter.print(DELIMITER);
+		printWriter.print("Ext. Quant. Ref. [Area%]");
 		printWriter.println("");
 		/*
 		 * Data
@@ -157,6 +160,8 @@ private void printAreaPercentList(PrintWriter printWriter, IChromatogram<? exten
 					printWriter.print(decimalFormat.format(retentionTime / IChromatogramOverview.MINUTE_CORRELATION_FACTOR));
 					printWriter.print(DELIMITER);
 					printWriter.print(decimalFormat.format(getPurity(peakSource)));
+					printWriter.print(DELIMITER);
+					printWriter.print(decimalFormat.format(getExternalQuantAreaPercent(peakSource)));
 					printWriter.println("");
 				}
 			}
@@ -404,6 +409,17 @@ private float getPurity(IPeak peak) {
 		return purity;
 	}
 
+	private double getExternalQuantAreaPercent(IPeak peak) {
+
+		double area = 0f;
+		List<IQuantitationEntry> quantitationEntries = peak.getQuantitationEntries();
+		if(!quantitationEntries.isEmpty()) {
+			area = quantitationEntries.get(0).getArea();
+		}
+		//
+		return area;
+	}
+
 	private double getPercentagePeakArea(IChromatogram<?> chromatogram, IPeak peak) {
 
 		double peakAreaPercent = 0.0d;