/// <summary> /// Name: GetParentMZ /// Description: This function returns the ParentIon of the current experiment (determined by m_experimentCode). /// </summary> /// <returns> /// Output: This function outputs the Parent Ion in the form of a double. /// </returns> public double GetParentMZ() { clsSpectrumInfo tempInfo = new clsSpectrumInfo(); m_fileToRead.GetSpectrumByScanNumber(this.m_experimentCode, ref tempInfo); return(tempInfo.ParentIonMZ); }
/// <summary> /// This function returns an array of strings where the odd index's are intensities /// and even index's are mz Values. The function takes advantage of the MSDataFileReader /// from PNNL. /// </summary> /// <param name="scanNum">The scan number that is used to reference the experiment Data /// in the currently opened File.</param> /// <returns></returns> List <Element> IExperimentParser.GetExperimentDataByScanNumber(int scanNum) { List <string> outputValues = new List <string>(); clsSpectrumInfo currentSpectrum; if (this.m_fileOpened) { //Load the entire file into memory. //m_fileToRead.ReadAndCacheEntireFile(); m_fileToRead.GetSpectrumByScanNumber(scanNum, out currentSpectrum); List <Element> elements = new List <Element>(); foreach (double currentMzValue in currentSpectrum.MZList) { Element element = new Element(); element.Mz = currentMzValue; element.Intensity = Convert.ToDouble(currentSpectrum.LookupIonIntensityByMZ(currentMzValue, (float)0.0, (float)0.04)); element.Matched = false; elements.Add(element); } return(elements); } else { return(null); } }