public IList <string> WriteSpectra(MSDataFile.WriteConfig config)
{
var outputPaths = new List <string>();
foreach (SpectrumSource ss in session.Query <SpectrumSource>())
{
if (ss.Metadata == null)
{
continue;
}
string outputSuffix;
switch (config.format)
{
case MSDataFile.Format.Format_mzML: outputSuffix = ".mzML"; break;
case MSDataFile.Format.Format_mzXML: outputSuffix = ".mzXML"; break;
case MSDataFile.Format.Format_MGF: outputSuffix = ".mgf"; break;
case MSDataFile.Format.Format_MS2: outputSuffix = ".ms2"; break;
default:
config.format = MSDataFile.Format.Format_mzML;
outputSuffix = ".mzML";
break;
}
MSDataFile.write(ss.Metadata, ss.Name + outputSuffix, config);
outputPaths.Add(ss.Name + outputSuffix);
}
return(outputPaths);
}
private void writeSingleSpectrum(string sourceFile, string nativeID, string outFileName)
{
MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig();
writeConfig.format = MSDataFile.Format.Format_MGF;
writeConfig.precision = MSDataFile.Precision.Precision_32;
//var predicate = new SpectrumList_FilterPredicate_IndexSet();
//predicate.indexSet.Add(nativeID);
var predicate = new SpectrumList_FilterPredicate_NativeIDSet();
predicate.nativeIDSet.Add(nativeID);
try
{
//Workspace.SetText("\r\nWriting selected spectrum to " + outFileName);
MainForm.SetText(this, "Start writing selected spectrum to " + outFileName + "\r\n");
using (MSDataFile msFile = new MSDataFile(sourceFile))
{
msFile.run.spectrumList = new SpectrumList_Filter(msFile.run.spectrumList, new SpectrumList_FilterAcceptSpectrum(predicate.accept));
msFile.write(outFileName, writeConfig);
}
MainForm.SetText(this, "Finished writing selected spectrum to " + outFileName + "\r\n");
}
catch (Exception exc)
{
//throw new Exception("Error in writiing new spectra file", exc);
//Workspace.SetText("\r\nError in writing new spectra file\r\n");
tbPepNovoResult.AppendText("\r\nError in writing new spectra file\r\n");
throw new Exception(exc.Message);
}
}
void processFile(string filename, Config config, ReaderList readers)
{
// read in data file
using (var msdList = new MSDataList())
{
string msg = String.Format("Opening file \"{0}\" for read...", filename);
if (LogUpdate != null)
{
LogUpdate(msg, _info);
}
if (StatusUpdate != null)
{
StatusUpdate(msg, ProgressBarStyle.Marquee, _info);
}
readers.read(filename, msdList);
foreach (var msd in msdList)
{
var outputFilename = config.outputFilename(filename, msd);
if (filename == outputFilename)
{
throw new ArgumentException("Output filepath is the same as input filepath");
}
if (StatusUpdate != null)
{
StatusUpdate("Waiting...", ProgressBarStyle.Marquee, _info);
}
// only one thread
lock (calculateSHA1Mutex)
{
if (LogUpdate != null)
{
LogUpdate("Calculating SHA1 checksum...", _info);
}
if (StatusUpdate != null)
{
StatusUpdate("Calculating SHA1 checksum...", ProgressBarStyle.Marquee, _info);
}
MSDataFile.calculateSHA1Checksums(msd);
}
if (LogUpdate != null)
{
LogUpdate("Processing...", _info);
}
if (StatusUpdate != null)
{
StatusUpdate("Processing...", ProgressBarStyle.Marquee, _info);
}
SpectrumListFactory.wrap(msd, config.Filters);
if ((msd.run.spectrumList == null) || msd.run.spectrumList.empty())
{
if ((msd.run.chromatogramList != null) && !msd.run.chromatogramList.empty())
{
msg = "Note: input contains only chromatogram data.";
switch (config.WriteConfig.format)
{
case MSDataFile.Format.Format_MZ5:
case MSDataFile.Format.Format_mzML:
break;
default:
msg += " The selected output format can only represent spectra. Consider using mzML instead.";
break;
}
}
else
{
msg = "Note: input contains no spectra or chromatogram data.";
}
if (LogUpdate != null)
{
LogUpdate(msg, _info);
}
if (StatusUpdate != null)
{
StatusUpdate(msg, ProgressBarStyle.Continuous, _info);
}
}
if (StatusUpdate != null && msd.run.spectrumList != null)
{
StatusUpdate(String.Format("Processing ({0} of {1})",
DataGridViewProgressCell.MessageSpecialValue.CurrentValue,
DataGridViewProgressCell.MessageSpecialValue.Maximum),
ProgressBarStyle.Continuous, _info);
}
// write out the new data file
var ilr = new IterationListenerRegistry();
ilr.addListener(this, 100);
msg = String.Format("Writing \"{0}\"...", outputFilename);
if (LogUpdate != null)
{
LogUpdate(msg, _info);
}
if (StatusUpdate != null)
{
StatusUpdate(msg, ProgressBarStyle.Continuous, _info);
}
MSDataFile.write(msd, outputFilename, config.WriteConfig, ilr);
ilr.removeListener(this);
}
}
}
void processFile(string filename, Config config, ReaderList readers, Map <string, int> usedOutputFilenames)
{
// read in data file
using (var msdList = new MSDataList())
{
string msg = String.Format("Opening file \"{0}\" for read...", filename);
var stripCredentialsMatch = Regex.Match(filename, "https?://([^:]+:[^@]+@).*", RegexOptions.CultureInvariant | RegexOptions.IgnoreCase);
if (stripCredentialsMatch.Success)
{
msg = msg.Replace(stripCredentialsMatch.Groups[1].Value, "");
}
LogUpdate?.Invoke(msg, _info);
StatusUpdate?.Invoke(msg, ProgressBarStyle.Marquee, _info);
readers.read(filename, msdList, config.ReaderConfig);
foreach (var msd in msdList)
{
try
{
var outputFilename = config.outputFilename(filename, msd);
string deduplicatedFilename = outputFilename;
StatusUpdate?.Invoke("Waiting...", ProgressBarStyle.Marquee, _info);
// only one thread
lock (_calculateSHA1Mutex)
{
// if output name is same as input name, add a suffix
if (filename == outputFilename)
{
++usedOutputFilenames[outputFilename];
}
if (usedOutputFilenames.Contains(deduplicatedFilename))
{
deduplicatedFilename = deduplicatedFilename.Replace(Path.GetExtension(outputFilename), String.Format(" ({0}).{1}", usedOutputFilenames[outputFilename] + 1, Path.GetExtension(outputFilename)));
}
++usedOutputFilenames[outputFilename];
LogUpdate?.Invoke("Calculating SHA1 checksum...", _info);
StatusUpdate?.Invoke("Calculating SHA1 checksum...", ProgressBarStyle.Marquee, _info);
MSDataFile.calculateSHA1Checksums(msd);
}
var ilr = new IterationListenerRegistry();
ilr.addListenerWithTimer(this, 1);
LogUpdate?.Invoke("Processing...", _info);
StatusUpdate?.Invoke("Processing...", ProgressBarStyle.Marquee, _info);
SpectrumListFactory.wrap(msd, config.Filters, ilr);
config.WriteConfig.useWorkerThreads = msd.run.spectrumList.benefitsFromWorkerThreads();
if ((msd.run.spectrumList == null) || msd.run.spectrumList.empty())
{
if ((msd.run.chromatogramList != null) && !msd.run.chromatogramList.empty())
{
msg = "Note: input contains only chromatogram data.";
switch (config.WriteConfig.format)
{
case MSDataFile.Format.Format_MZ5:
case MSDataFile.Format.Format_mzML:
break;
default:
msg += " The selected output format can only represent spectra. Consider using mzML instead.";
break;
}
}
else
{
msg = "Note: input contains no spectra or chromatogram data.";
}
LogUpdate?.Invoke(msg, _info);
StatusUpdate?.Invoke(msg, ProgressBarStyle.Continuous, _info);
}
if (StatusUpdate != null && msd.run.spectrumList != null)
{
StatusUpdate(String.Format("Processing ({0} of {1})",
DataGridViewProgressCell.MessageSpecialValue.CurrentValue,
DataGridViewProgressCell.MessageSpecialValue.Maximum),
ProgressBarStyle.Continuous, _info);
}
// write out the new data file
msg = String.Format("Writing \"{0}\"...", deduplicatedFilename);
LogUpdate?.Invoke(msg, _info);
StatusUpdate?.Invoke(msg, ProgressBarStyle.Continuous, _info);
MSDataFile.write(msd, deduplicatedFilename, config.WriteConfig, ilr);
ilr.removeListener(this);
}
finally
{
msd.Dispose();
}
}
}
}
/// <summary>
/// write out a subset of high quality spectra based on ScanRanker metrics file
/// using ProteoWizard library
/// </summary>
public void Write()
{
foreach (FileInfo file in inFileList)
{
string fileBaseName = Path.GetFileNameWithoutExtension(file.FullName);
string metricsFileName = fileBaseName + metricsFileSuffix + ".txt";
string outFileName = fileBaseName + outFileSuffix + "." + outFormat;
Workspace.SetText("\r\nStart writing high quality spectra for file: " + file.Name + " ...\r\n\r\n");
if (File.Exists(outFileName))
{
File.Delete(outFileName);
}
if (!File.Exists(metricsFileName))
{
Workspace.SetText("\r\nError: Cannot find quality metrics file: " + metricsFileName + " in output directory!");
Workspace.ChangeButtonTo("Close");
return;
}
//List<int> allIndices = new List<int>();
//List<int> highQualIndices = new List<int>();
List <string> allIndices = new List <string>();
List <string> highQualIndices = new List <string>();
// read metrics file, split and get high quality spectra indecies from the second column
try
{
Workspace.SetText("\r\nExtracting scan index from metrics file: " + metricsFileName);
using (TextReader tr = File.OpenText(metricsFileName))
{
tr.ReadLine(); // read the header line but do nothing, first three lines are header
tr.ReadLine(); // read the header line but do nothing
tr.ReadLine(); // read the header line but do nothing
string line = string.Empty;
while ((line = tr.ReadLine()) != null)
{
string[] items = line.Split('\t');
//int index = Convert.ToInt32(items[1]); //index
string index = Convert.ToString(items[1]); //nativeID
if (!allIndices.Exists(element => element == index)) // remove duplicate index
{
allIndices.Add(index);
}
}
}
}
catch (Exception exc)
{
//throw new Exception("Error in reading metrics file for spectra removal\r\n",exc);
Workspace.SetText("\r\nError in reading metrics file for spectra removal\r\n");
Workspace.ChangeButtonTo("Close");
throw new Exception(exc.Message);
}
// get indices for high quality spectra
Workspace.SetText("\r\nGenerating indices of high quality spectra");
int numOutputSpectra = Convert.ToInt32(allIndices.Count * cutoff);
highQualIndices = allIndices.GetRange(0, numOutputSpectra);
//highQualIndices.Sort();
//var predicate = new SpectrumList_FilterPredicate_IndexSet();
//foreach (int i in highQualIndices)
//{
// predicate.indexSet.Add(i);
//}
var predicate = new SpectrumList_FilterPredicate_NativeIDSet();
foreach (string i in highQualIndices)
{
predicate.nativeIDSet.Add(i);
}
//var sorterPredicate = new SpectrumList_SorterPredicate_IndexSet();
//foreach (int i in highQualIndices)
//{
// sorterPredicate.indexSet.Add(i);
//}
//MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig(MSDataFile.Format.Format_mzXML);
MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig();
if (outFormat.Equals("mzXML") || outFormat.Equals("mzxml"))
{
writeConfig.format = MSDataFile.Format.Format_mzXML;
}
else if (outFormat.Equals("mzML") || outFormat.Equals("mzml"))
{
writeConfig.format = MSDataFile.Format.Format_mzML;
}
else if (outFormat.Equals("MGF") || outFormat.Equals("mgf"))
{
writeConfig.format = MSDataFile.Format.Format_MGF;
}
else if (outFormat.Equals("MS2") || outFormat.Equals("ms2"))
{
writeConfig.format = MSDataFile.Format.Format_MS2;
}
else
{
MessageBox.Show("Plese select output format");
}
writeConfig.precision = MSDataFile.Precision.Precision_32;
try
{
Workspace.SetText("\r\nWriting high quality spectra to file: " + outFileName);
using (var msFile = new MSDataFile(file.FullName))
{
var indexSet = new string[highQualIndices.Count];
var sl = msFile.run.spectrumList;
for (int i = 0; i < highQualIndices.Count; ++i)
{
string id = highQualIndices[i];
int index = sl.find(id);
if (index == sl.size())
{
throw new Exception("nativeID \"" + id + "\" not found in file");
}
indexSet[i] = index.ToString();
}
var indexSetString = String.Join(" ", indexSet);
var predicate2 = new SpectrumList_FilterPredicate_IndexSet(indexSetString);
var filter = new SpectrumList_Filter(msFile.run.spectrumList, predicate2);
msFile.run.spectrumList = filter;
//msFile.run.spectrumList = new SpectrumList_Sorter(msFile.run.spectrumList, new SpectrumList_Sorter_LessThan( sorterPredicate.lessThan ));
//msFile.run.spectrumList = new SpectrumList_Sorter(msFile.run.spectrumList, new SpectrumList_Sorter_LessThan(lessThan));
//Workspace.SetText("\r\nFinished msFile.run.spectrumList");
msFile.write(outFileName, writeConfig);
}
}
catch (Exception exc)
{
//throw new Exception("Error in writiing new spectra file", exc);
Workspace.SetText("\r\nError in writing new spectra file\r\n");
Workspace.ChangeButtonTo("Close");
throw new Exception(exc.Message);
}
Workspace.SetText("\r\nFinished writing high quality spectra for file: " + file.Name + " \r\n\r\n");
}// end of foreach file
Workspace.SetText("\r\nFinished writing high quality spectra!");
Workspace.ChangeButtonTo("Close");
} // end of write()
void processFile(string filename, Config config, ReaderList readers)
{
if (LogUpdate != null)
{
LogUpdate("Opening file...", _info);
}
if (StatusUpdate != null)
{
StatusUpdate("Opening file...", ProgressBarStyle.Marquee, _info);
}
// read in data file
using (var msdList = new MSDataList())
{
readers.read(filename, msdList);
foreach (var msd in msdList)
{
var outputFilename = config.outputFilename(filename, msd);
if (filename == outputFilename)
{
throw new ArgumentException("Output filepath is the same as input filepath");
}
if (LogUpdate != null)
{
LogUpdate("Calculating SHA1 checksum...", _info);
}
if (StatusUpdate != null)
{
StatusUpdate("Calculating SHA1 checksum...", ProgressBarStyle.Marquee, _info);
}
// only one thread
lock (calculateSHA1Mutex)
MSDataFile.calculateSHA1Checksums(msd);
if (LogUpdate != null)
{
LogUpdate("Processing...", _info);
}
if (StatusUpdate != null)
{
StatusUpdate("Processing...", ProgressBarStyle.Marquee, _info);
}
SpectrumListFactory.wrap(msd, config.Filters);
if (StatusUpdate != null && msd.run.spectrumList != null)
{
StatusUpdate(String.Format("Processing ({0} of {1})",
DataGridViewProgressCell.MessageSpecialValue.CurrentValue,
DataGridViewProgressCell.MessageSpecialValue.Maximum),
ProgressBarStyle.Continuous, _info);
}
// write out the new data file
IterationListenerRegistry ilr = null;
ilr = new IterationListenerRegistry();
ilr.addListener(this, 100);
MSDataFile.write(msd, outputFilename, config.WriteConfig, ilr);
}
}
}
private void writeUnidentifiedSpectra(string spectraFilename,
string outFileSuffix,
List <string> unidentifiedSpectra,
float cutoff,
string outFormat)
{
int numOutputSpectra = Convert.ToInt32(unidentifiedSpectra.Count * cutoff);
//List<int> highQualIndices;
List <string> highQualIndices;
highQualIndices = unidentifiedSpectra.GetRange(0, numOutputSpectra);
//var predicate = new SpectrumList_FilterPredicate_IndexSet();
//foreach (int i in highQualIndices)
//{
// predicate.indexSet.Add(i);
//}
var predicate = new SpectrumList_FilterPredicate_NativeIDSet();
foreach (string i in highQualIndices)
{
predicate.nativeIDSet.Add(i);
}
//MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig(MSDataFile.Format.Format_mzXML);
MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig();
if (outFormat.Equals("mzXML") || outFormat.Equals("mzxml"))
{
writeConfig.format = MSDataFile.Format.Format_mzXML;
}
else if (outFormat.Equals("mzML") || outFormat.Equals("mzml"))
{
writeConfig.format = MSDataFile.Format.Format_mzML;
}
else if (outFormat.Equals("MGF") || outFormat.Equals("mgf"))
{
writeConfig.format = MSDataFile.Format.Format_MGF;
}
else if (outFormat.Equals("MS2") || outFormat.Equals("ms2"))
{
writeConfig.format = MSDataFile.Format.Format_MS2;
}
else
{
MessageBox.Show("Plese select output format");
}
writeConfig.precision = MSDataFile.Precision.Precision_32;
try
{
string outFileName = Path.GetFileNameWithoutExtension(spectraFilename) + outFileSuffix + "-Top" + (recoveryCutoff * 100).ToString()
+ "PercUnidentSpec." + recoveryOutFormat;
Workspace.SetText("\r\nWriting unidentified high quality spectra to file: " + outFileName);
using (MSDataFile msFile = new MSDataFile(spectraFilename))
{
msFile.run.spectrumList = new SpectrumList_Filter(msFile.run.spectrumList, new SpectrumList_FilterAcceptSpectrum(predicate.accept));
msFile.write(outFileName, writeConfig);
}
}
catch (Exception exc)
{
//throw new Exception("Error in writiing new spectra file", exc);
Workspace.SetText("\r\nError in writing new spectra file\r\n");
Workspace.ChangeButtonTo("Close");
throw new Exception(exc.Message);
}
}
/// <summary>
/// write out a subset of high quality spectra based on ScanRanker metrics file
/// using ProteoWizard library
/// </summary>
public void Write()
{
foreach (FileInfo file in inFileList)
{
string fileBaseName = Path.GetFileNameWithoutExtension(file.FullName);
string metricsFileName = fileBaseName + metricsFileSuffix + ".txt";
string outFileName = fileBaseName + outFileSuffix + "." + outFormat;
Workspace.SetText("\r\nStart writing high quality spectra for file: " + file.Name + " ...\r\n\r\n");
if (File.Exists(outFileName))
{
File.Delete(outFileName);
}
if (!File.Exists(metricsFileName))
{
Workspace.SetText("\r\nError: Cannot find quality metrics file: " + metricsFileName + " in output directory!");
Workspace.ChangeButtonTo("Close");
return;
}
//List<int> allIndices = new List<int>();
//List<int> highQualIndices = new List<int>();
List<string> allIndices = new List<string>();
List<string> highQualIndices = new List<string>();
// read metrics file, split and get high quality spectra indecies from the second column
try
{
Workspace.SetText("\r\nExtracting scan index from metrics file: " + metricsFileName);
using (TextReader tr = File.OpenText(metricsFileName))
{
tr.ReadLine(); // read the header line but do nothing, first three lines are header
tr.ReadLine(); // read the header line but do nothing
tr.ReadLine(); // read the header line but do nothing
string line = string.Empty;
while ((line = tr.ReadLine()) != null)
{
string[] items = line.Split('\t');
//int index = Convert.ToInt32(items[1]); //index
string index = Convert.ToString(items[1]); //nativeID
if (!allIndices.Exists(element => element == index)) // remove duplicate index
{
allIndices.Add(index);
}
}
}
}
catch (Exception exc)
{
//throw new Exception("Error in reading metrics file for spectra removal\r\n",exc);
Workspace.SetText("\r\nError in reading metrics file for spectra removal\r\n");
Workspace.ChangeButtonTo("Close");
throw new Exception(exc.Message);
}
// get indices for high quality spectra
Workspace.SetText("\r\nGenerating indices of high quality spectra");
int numOutputSpectra = Convert.ToInt32(allIndices.Count * cutoff);
highQualIndices = allIndices.GetRange(0, numOutputSpectra);
//highQualIndices.Sort();
//var predicate = new SpectrumList_FilterPredicate_IndexSet();
//foreach (int i in highQualIndices)
//{
// predicate.indexSet.Add(i);
//}
var predicate = new SpectrumList_FilterPredicate_NativeIDSet();
foreach (string i in highQualIndices)
{
predicate.nativeIDSet.Add(i);
}
//var sorterPredicate = new SpectrumList_SorterPredicate_IndexSet();
//foreach (int i in highQualIndices)
//{
// sorterPredicate.indexSet.Add(i);
//}
//MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig(MSDataFile.Format.Format_mzXML);
MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig();
if (outFormat.Equals("mzXML") || outFormat.Equals("mzxml"))
{
writeConfig.format = MSDataFile.Format.Format_mzXML;
}
else if (outFormat.Equals("mzML") || outFormat.Equals("mzml"))
{
writeConfig.format = MSDataFile.Format.Format_mzML;
}
else if (outFormat.Equals("MGF") || outFormat.Equals("mgf"))
{
writeConfig.format = MSDataFile.Format.Format_MGF;
}
else if (outFormat.Equals("MS2") || outFormat.Equals("ms2"))
{
writeConfig.format = MSDataFile.Format.Format_MS2;
}
else
{
MessageBox.Show("Plese select output format");
}
writeConfig.precision = MSDataFile.Precision.Precision_32;
try
{
Workspace.SetText("\r\nWriting high quality spectra to file: " + outFileName);
using (var msFile = new MSDataFile(file.FullName))
{
var indexSet = new string[highQualIndices.Count];
var sl = msFile.run.spectrumList;
for (int i=0; i < highQualIndices.Count; ++i)
{
string id = highQualIndices[i];
int index = sl.find(id);
if (index == sl.size())
throw new Exception("nativeID \"" + id + "\" not found in file");
indexSet[i] = index.ToString();
}
var indexSetString = String.Join(" ", indexSet);
var predicate2 = new SpectrumList_FilterPredicate_IndexSet(indexSetString);
var filter = new SpectrumList_Filter(msFile.run.spectrumList, predicate2);
msFile.run.spectrumList = filter;
//msFile.run.spectrumList = new SpectrumList_Sorter(msFile.run.spectrumList, new SpectrumList_Sorter_LessThan( sorterPredicate.lessThan ));
//msFile.run.spectrumList = new SpectrumList_Sorter(msFile.run.spectrumList, new SpectrumList_Sorter_LessThan(lessThan));
//Workspace.SetText("\r\nFinished msFile.run.spectrumList");
msFile.write(outFileName, writeConfig);
}
}
catch (Exception exc)
{
//throw new Exception("Error in writiing new spectra file", exc);
Workspace.SetText("\r\nError in writing new spectra file\r\n");
Workspace.ChangeButtonTo("Close");
throw new Exception(exc.Message);
}
Workspace.SetText("\r\nFinished writing high quality spectra for file: " + file.Name + " \r\n\r\n");
}// end of foreach file
Workspace.SetText("\r\nFinished writing high quality spectra!");
Workspace.ChangeButtonTo("Close");
} // end of write()
private void writeSingleSpectrum(string sourceFile, string nativeID, string outFileName)
{
MSDataFile.WriteConfig writeConfig = new MSDataFile.WriteConfig();
writeConfig.format = MSDataFile.Format.Format_MGF;
writeConfig.precision = MSDataFile.Precision.Precision_32;
//var predicate = new SpectrumList_FilterPredicate_IndexSet();
//predicate.indexSet.Add(nativeID);
var predicate = new SpectrumList_FilterPredicate_NativeIDSet();
predicate.nativeIDSet.Add(nativeID);
try
{
//Workspace.SetText("\r\nWriting selected spectrum to " + outFileName);
MainForm.SetText(this, "Start writing selected spectrum to " + outFileName + "\r\n");
using (MSDataFile msFile = new MSDataFile(sourceFile))
{
msFile.run.spectrumList = new SpectrumList_Filter(msFile.run.spectrumList, new SpectrumList_FilterAcceptSpectrum(predicate.accept));
msFile.write(outFileName, writeConfig);
}
MainForm.SetText(this, "Finished writing selected spectrum to " + outFileName + "\r\n");
}
catch (Exception exc)
{
//throw new Exception("Error in writiing new spectra file", exc);
//Workspace.SetText("\r\nError in writing new spectra file\r\n");
tbPepNovoResult.AppendText("\r\nError in writing new spectra file\r\n");
throw new Exception(exc.Message);
}
}