diff --git a/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/io/ConfigurableReportWriter.java b/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/io/ConfigurableReportWriter.java index 495a126e3..c8c475c30 100644 --- a/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/io/ConfigurableReportWriter.java +++ b/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/io/ConfigurableReportWriter.java @@ -237,6 +237,13 @@ 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()); @@ -244,6 +251,27 @@ private void printChromatogramData(CSVPrinter csvPrinter, ReportColumns reportCo 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/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/model/ReportColumns.java b/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/model/ReportColumns.java index 2b91b7cea..52b552edb 100644 --- a/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/model/ReportColumns.java +++ b/openchrom/plugins/net.openchrom.chromatogram.xxd.report.supplier.csv/src/net/openchrom/chromatogram/xxd/report/supplier/csv/model/ReportColumns.java @@ -35,7 +35,11 @@ public class ReportColumns extends ArrayList { 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);