Add formula, SMILES, InChI(Key) to CSV peak report.

OpenChrom · Mar 1, 2024 · 15cebfe · 15cebfe
1 parent 31c24c5
commit 15cebfe
Show file tree

Hide file tree

Showing 2 changed files with 36 additions and 0 deletions.
diff --git a/...v/src/net/openchrom/chromatogram/xxd/report/supplier/csv/io/ConfigurableReportWriter.java b/...v/src/net/openchrom/chromatogram/xxd/report/supplier/csv/io/ConfigurableReportWriter.java
@@ -237,13 +237,41 @@ private void printChromatogramData(CSVPrinter csvPrinter, ReportColumns reportCo
 						records.add("");
 					}
 				}
+				if(reportColumn.equals(ReportColumns.FORMULA)) {
+					if(libraryInformation != null) {
+						records.add(libraryInformation.getFormula());
+					} else {
+						records.add("");
+					}
+				}
 				if(reportColumn.equals(ReportColumns.CAS)) {
 					if(libraryInformation != null) {
 						records.add(libraryInformation.getCasNumber());
 					} else {
 						records.add("");
 					}
 				}
+				if(reportColumn.equals(ReportColumns.SMILES)) {
+					if(libraryInformation != null) {
+						records.add(libraryInformation.getSmiles());
+					} else {
+						records.add("");
+					}
+				}
+				if(reportColumn.equals(ReportColumns.INCHI)) {
+					if(libraryInformation != null) {
+						records.add(libraryInformation.getInChI());
+					} else {
+						records.add("");
+					}
+				}
+				if(reportColumn.equals(ReportColumns.INCHI_KEY)) {
+					if(libraryInformation != null) {
+						records.add(libraryInformation.getInChIKey());
+					} else {
+						records.add("");
+					}
+				}
 				if(reportColumn.equals(ReportColumns.MATCH_FACTOR)) {
 					if(comparisonResult != null) {
 						records.add(comparisonResult.getMatchFactor());

diff --git a/...plier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/model/ReportColumns.java b/...plier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/model/ReportColumns.java
@@ -35,7 +35,11 @@ public class ReportColumns extends ArrayList<String> {
 	public static final String PEAK_HEIGHT = "Peak Height";
 	public static final String INTEGRATOR = "Integrator";
 	public static final String TARGET = "Target";
+	public static final String FORMULA = "Formula";
 	public static final String CAS = "CAS";
+	public static final String SMILES = "SMILES";
+	public static final String INCHI = "InChI";
+	public static final String INCHI_KEY = "InChIKey";
 	public static final String MATCH_FACTOR = "Match Factor";
 	public static final String MATCH_FACTOR_REVERSED = "Reverse Match Factor";
 	public static final String PROBABILITY = "Probability";
@@ -97,7 +101,11 @@ public static ReportColumns getDefault() {
 		reportColumns.add(PEAK_HEIGHT);
 		reportColumns.add(INTEGRATOR);
 		reportColumns.add(TARGET);
+		reportColumns.add(FORMULA);
 		reportColumns.add(CAS);
+		reportColumns.add(SMILES);
+		reportColumns.add(INCHI);
+		reportColumns.add(INCHI_KEY);
 		reportColumns.add(MATCH_FACTOR);
 		reportColumns.add(MATCH_FACTOR_REVERSED);
 		reportColumns.add(PROBABILITY);