@@ -2,7 +2,7 @@ Package: mzR

 Type: Package

 Title: parser for netCDF, mzXML, mzData and mzML and mzIdentML files

        (mass spectrometry data)

-Version: 2.29.5

+Version: 2.29.6

 Author: Bernd Fischer, Steffen Neumann, Laurent Gatto, Qiang Kou, Johannes Rainer

 Authors@R: c(

     person("Steffen", "Neumann", email="sneumann@ipb-halle.de", role=c("aut","cre")),

@@ -1,3 +1,8 @@

+CHANGES IN VERSION 2.27.6

+-------------------------

+ o Only export certain spectra header parameters if their values are not NA.

+   Closes #266.

+

 CHANGES IN VERSION 2.27.5

 -------------------------

  o `peaks` method for pwiz backend sets colnames on returned matrices.

@@ -725,9 +725,9 @@ void RcppPwiz::addSpectrumList(MSData& msd,

     Spectrum& spct = *spectrumList->spectra[i];

     spct.set(MS_ms_level, msLevel[i]);

     // centroided

-    if (centroided[i] != NA_LOGICAL && centroided[i] == TRUE)

+    if (!Rcpp::LogicalVector::is_na(centroided[i]) && centroided[i] == TRUE)

       spct.set(MS_centroid_spectrum);

-    if (centroided[i] != NA_LOGICAL && centroided[i] == FALSE)

+    if (!Rcpp::LogicalVector::is_na(centroided[i]) && centroided[i] == FALSE)

       spct.set(MS_profile_spectrum);

     // [X] polarity

     if (polarity[i] == 0)

@@ -765,12 +765,13 @@ void RcppPwiz::addSpectrumList(MSData& msd,

     if (!Rcpp::StringVector::is_na(filterString[i]))

       spct_scan.set(MS_filter_string, filterString[i]);

-    if (ionMobilityDriftTime[i] != NA_REAL)

+    if (!Rcpp::NumericVector::is_na(ionMobilityDriftTime[i]))

       spct_scan.set(MS_ion_mobility_drift_time, ionMobilityDriftTime[i],

 		    UO_millisecond);

     // scanWindow

-    if (scanWindowLowerLimit[i] != NA_REAL && scanWindowUpperLimit[i] != NA_REAL) {

+    if (!Rcpp::NumericVector::is_na(scanWindowLowerLimit[i]) &&

+	!Rcpp::NumericVector::is_na(scanWindowUpperLimit[i])) {

       spct_scan.scanWindows.push_back(ScanWindow(scanWindowLowerLimit[i], scanWindowUpperLimit[i], MS_m_z));

     }

     // MSn - precursor:

@@ -804,7 +805,7 @@ void RcppPwiz::addSpectrumList(MSData& msd,

 	prec.spectrumID = spectrumId[precursor_idx];

       }

       // isolation window

-      if (isolationWindowTargetMZ[i] != NA_REAL) {

+      if (!Rcpp::NumericVector::is_na(isolationWindowTargetMZ[i])) {

 	prec.isolationWindow.set(MS_isolation_window_target_m_z, isolationWindowTargetMZ[i]);

 	prec.isolationWindow.set(MS_isolation_window_lower_offset, isolationWindowLowerOffset[i]);

 	prec.isolationWindow.set(MS_isolation_window_upper_offset, isolationWindowUpperOffset[i]);