public static Dictionary <string, CompoundThresholdData> LoadCompoundThresholds(this ISettingsData settings)
{
if (string.IsNullOrWhiteSpace(settings.CompoundThresholdFilePath) || !File.Exists(settings.CompoundThresholdFilePath))
{
return(null);
}
var thresholds = CompoundThresholdData.ReadFromFile(settings.CompoundThresholdFilePath).ToList();
return(CompoundThresholdData.ConvertToSearchMap(thresholds));
}
private void CreateThresholdsFile(IOptions options, List <CompoundData> fullResults)
{
Console.WriteLine("Creating per-compound thresholds file...");
// Group the passing results
var grouped = fullResults.Where(x => x.PassesIntensity).GroupBy(x => x.CompoundName);
var thresholds = new List <CompoundThresholdData>();
foreach (var group in grouped)
{
var groupData = group.ToList();
var threshold = new CompoundThresholdData();
threshold.CompoundName = group.Key;
threshold.PrecursorMz = groupData[0].PrecursorMz;
var averageTotalIntensity = groupData.Average(x => x.TotalIntensitySum);
threshold.Threshold = averageTotalIntensity * options.CreatedThresholdsFileThresholdLevel;
thresholds.Add(threshold);
}
CompoundThresholdData.WriteToFile(options.CompoundThresholdOutputFilePath, thresholds);
Console.WriteLine("Created per-compound thresholds file.");
}
