public static SpectralInfo ConvertToSpectralData(DataSet spectralData)
{
SpectralInfo spectralInfo = null;
try
{
if (spectralData != null)
{
if (spectralData.Tables.Count > 0)
{
List <SpectralInfo> lstSpectralInfo = new List <SpectralInfo>();
lstSpectralInfo = (from p in spectralData.Tables[0].AsEnumerable()
select new SpectralInfo
{
ArticleInformation = GetArticleInfoFromTable(spectralData.Tables[1]),
CompoundInformation = GetCompoundInfoFromTable(spectralData.Tables[2]),
NMRSpectralList = GetNMRSpectralInfoFromTable(spectralData.Tables[0]),
OtherSpectralList = GetOtherSpectralInfoFromTable(spectralData.Tables[3])
}).ToList();
spectralInfo = lstSpectralInfo[0];
}
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
return(spectralInfo);
}
private bool GetCompoundDataFromTableAndBindToControls(int recordIndex)
{
bool blStatus = false;
try
{
if (recordIndex >= 0)
{
if (DocCompounds != null)
{
if (DocCompounds.Rows.Count > 0)
{
ucSpectral.txtCompNo.Text = recordIndex.ToString();
int intCompId = 0;
if (int.TryParse(DocCompounds.Rows[recordIndex]["COMPOUND_ID"].ToString(), out intCompId))
{
CompoundInfo objCompInfo = new CompoundInfo();
objCompInfo.CompoundID = intCompId;
DataSet dsCompData = Dal.SpectralCurationDB.GetCompoundDataOnID(objCompInfo);
if (dsCompData != null)
{
SpectralInfo objSpectralInfo = ConvertToUserDefinedLists.ConvertToSpectralData(dsCompData);
if (objSpectralInfo != null)
{
////Bind Artilce information
//BindArticleInformationToControls(objSpectralInfo.ArticleInformation);
//Bind Spectral information
ucSpectral.BindSpectralInfoToControls(objSpectralInfo);
}
}
}
}
}
blStatus = true;
return(blStatus);
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
public void BindSpectralInfoToControls(SpectralInfo spectralData)
{
try
{
if (spectralData != null)
{
//Bind Compound information
BindCompoundDataToControls(spectralData.CompoundInformation);
//Bind NMR information
BindDataToNMRGrid(spectralData.NMRSpectralList);
//Bind Other Spectral information
BindDataToMassIrUVGrid(spectralData.OtherSpectralList);
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
}
public static bool ExportToSDF(SpectralInfo compSpectralData, string outputFolderPath)
{
bool blStatus = false;
try
{
if (compSpectralData != null && !string.IsNullOrEmpty(outputFolderPath))
{
MolHandler objMolHandler = null;
Molecule objMol = null;
int intMolRegNo = 0;
string strOutFileName = "";
//NMR Spectral
for (int i = 0; i < compSpectralData.NMRSpectralList.Count; i++)
{
intMolRegNo = intMolRegNo + 1;
strOutFileName = strOutFileName + "_" + compSpectralData.NMRSpectralList[i].Nucleus + ".sdf";
FileOutputStream fOutStream = new FileOutputStream(strOutFileName, true);
MolExporter objmExporter = new MolExporter(fOutStream, "sdf");
//Compound Molecule
objMolHandler = new MolHandler(compSpectralData.CompoundInformation.Compound.ToString());
objMol = objMolHandler.getMolecule();
//Article Information
objMol.setProperty("journal name", compSpectralData.ArticleInformation.JournalName);
objMol.setProperty("article doi", compSpectralData.ArticleInformation.DOI);
objMol.setProperty("authors", compSpectralData.ArticleInformation.Authors);
//Compound Information
objMol.setProperty("MOLREGNO", intMolRegNo.ToString());
objMol.setProperty("chemical name", compSpectralData.CompoundInformation.IUPACName);
objMol.setProperty("mol comments", compSpectralData.CompoundInformation.Comments);
objMol.setProperty("pagenumber", compSpectralData.CompoundInformation.PageNo);
//NMR information
objMol.setProperty("nmr spectrometer", compSpectralData.NMRSpectralList[i].SpectroMeter);
objMol.setProperty("nucleus", compSpectralData.NMRSpectralList[i].Nucleus);
objMol.setProperty("solvent", compSpectralData.NMRSpectralList[i].Solvent);
objMol.setProperty("nmr frequency", compSpectralData.NMRSpectralList[i].Frequency);
objMol.setProperty("nmr shift values", compSpectralData.NMRSpectralList[i].ShiftValues);
objMol.setProperty("nmr standard", compSpectralData.NMRSpectralList[i].StdSolvent);
objmExporter.write(objMol);
fOutStream.close();
objmExporter.close();
}
//Other Spectral
for (int i = 0; i < compSpectralData.OtherSpectralList.Count; i++)
{
intMolRegNo = intMolRegNo + 1;
strOutFileName = strOutFileName + "_" + compSpectralData.OtherSpectralList[i].ValueType + ".sdf";
FileOutputStream fOutStream = new FileOutputStream(strOutFileName, true);
MolExporter objmExporter = new MolExporter(fOutStream, "sdf");
//Compound Molecule
objMolHandler = new MolHandler(compSpectralData.CompoundInformation.Compound.ToString());
objMol = objMolHandler.getMolecule();
//Article Information
objMol.setProperty("journal name", compSpectralData.ArticleInformation.JournalName);
objMol.setProperty("article doi", compSpectralData.ArticleInformation.DOI);
objMol.setProperty("authors", compSpectralData.ArticleInformation.Authors);
//Compound Information
objMol.setProperty("MOLREGNO", intMolRegNo.ToString());
objMol.setProperty("chemical name", compSpectralData.CompoundInformation.IUPACName);
objMol.setProperty("mol comments", compSpectralData.CompoundInformation.Comments);
objMol.setProperty("pagenumber", compSpectralData.CompoundInformation.PageNo);
//IR information
if (compSpectralData.OtherSpectralList[i].ValueType.ToUpper() == "IR")
{
objMol.setProperty("ir spectrometer", compSpectralData.OtherSpectralList[i].SpectroMeter);
objMol.setProperty("ir spectral peaks", compSpectralData.OtherSpectralList[i].PeakValues);
objMol.setProperty("sample prep", compSpectralData.OtherSpectralList[i].SamplePreparation);
}
//Mass information
if (compSpectralData.OtherSpectralList[i].ValueType.ToUpper() == "MASS")
{
objMol.setProperty("mass spectrometer", compSpectralData.OtherSpectralList[i].SpectroMeter);
objMol.setProperty("mass spectral peaks", compSpectralData.OtherSpectralList[i].PeakValues);
objMol.setProperty("mass.method", compSpectralData.OtherSpectralList[i].Method);
objMol.setProperty("eV", compSpectralData.OtherSpectralList[i].ElectronVolts);
}
//UV information
if (compSpectralData.OtherSpectralList[i].ValueType.ToUpper() == "UV")
{
objMol.setProperty("mass spectrometer", compSpectralData.OtherSpectralList[i].SpectroMeter);
objMol.setProperty("mass spectral peaks", compSpectralData.OtherSpectralList[i].PeakValues);
objMol.setProperty("comments", compSpectralData.OtherSpectralList[i].Comments);
}
objmExporter.write(objMol);
fOutStream.close();
objmExporter.close();
}
blStatus = true;
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
