/// <summary>计算峰列表中峰对象所对应的物质的量</summary>
/// <param name="peak_list">峰对象列表</param>
/// <param name="capacity">物质的量</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo Quantitate(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
double _capacity = 0.0;
if (pqm.Calibration_Method != PeakQuantificationMethod.CalibrationMethod.cm_ExternalStandard)
{
return(QualitativeErrorInfo.CalibrationMethodError);
}
//外标定量
foreach (Peak _p in peak_list)
{
if (!CPeakFilter.FindCheckedPeak(_p))
{
continue;
}
_capacity = 0.0;
_rc = GetCapacity(_p, pqm, ref _capacity);
if (_rc == QualitativeErrorInfo.Success)
{
_p.Capacity = _capacity;
}
}
return(_rc);
}
/// <summary>从多个标样峰列表中找出特定物质的多浓度标样峰</summary>
/// <param name="std_papl">多个标样峰列表</param>
/// <param name="std_name">标样名称</param>
/// <param name="pqm">定量参数</param>
/// <returns>同种物质的标样峰</returns>
public static List <Peak> GetStandardPeakList(List <PeakAndPointList> std_papl, string std_name)
{
List <Peak> _peak_list = new List <Peak>();
foreach (PeakAndPointList _papl in std_papl)
{
Peak _isp = _papl.PeakList.Find(CPeakFilter.FindInternalStandardPeak);
if (_isp == null)
{
continue;
}
foreach (Peak _p in _papl.PeakList)
{
if (!CPeakFilter.FindCheckedPeak(_p))
{
continue;
}
if (_p.Name == std_name)
{
_peak_list.Add(_p);
_peak_list.Add(_isp);
}
}
}
return((_peak_list.Count > 0) ? _peak_list : null);
}
/// <summary>归一法</summary>
/// <param name="std_peak_list">峰对象列表</param>
/// <param name="qm">定量参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo Quantitate(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
if (peak_list == null)
{
return(QualitativeErrorInfo.PeakListError);
}
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
double _sum = GetResponseSum(peak_list, pqm.Qualitative_Method, PeakQuantificationMethod.SumMethod.sm_absolute_adjust);
if (_sum == 0)
{
return(QualitativeErrorInfo.CapacityError);
}
//归一法首先需要定性，以确定校准因子
foreach (Peak _p in peak_list)
{
if (!CPeakFilter.FindCheckedPeak(_p))
{
continue;
}
_p.Capacity = _p.AdjustFactor * GetResponseValue(_p, pqm.Qualitative_Method) / _sum;
}
return(_rc);
}
/// <summary>百分比法</summary>
/// <param name="std_peak_list">峰对象列表</param>
/// <param name="qm">定量参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo Quantitate(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
if (peak_list == null)
{
return(QualitativeErrorInfo.PeakListError);
}
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
double _sum = GetResponseSum(peak_list, pqm.Qualitative_Method, PeakQuantificationMethod.SumMethod.sm_normal);
if (_sum == 0)
{
return(QualitativeErrorInfo.ResponseValueError);
}
foreach (Peak _p in peak_list)
{
if (!CPeakFilter.FindNaturalPeak(_p))
{
continue;
}
_p.Checked = true;
_p.Capacity = GetResponseValue(_p, pqm.Qualitative_Method) / _sum;
}
return(_rc);
}
/// <summary>计算峰列表中每个有效峰的相对校正因子</summary>
/// <param name="std_peak_list">标准峰对象列表</param>
/// <param name="qm">响应值类型选择</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo GetAdjustFactor(List <Peak> std_peak_list, PeakQuantificationMethod.QualitativeMethod qm)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
double _factor = 0.0;
if (std_peak_list == null)
{
return(QualitativeErrorInfo.PeakListError);
}
//至少包含一个内标物和被测物
if (std_peak_list.Count < 2)
{
return(QualitativeErrorInfo.PeakListError);
}
//查找内标物
Peak _internal_standard_peak = std_peak_list.Find(CPeakFilter.FindInternalStandardPeak);
if (_internal_standard_peak == null)
{
return(QualitativeErrorInfo.InternalStandardError);
}
//计算内标物的绝对校正因子
_rc = CQuantificationBase.ComputeAbsoluteAdjustFactor(_internal_standard_peak, qm, ref _factor);
if (_rc != QualitativeErrorInfo.Success)
{
return(QualitativeErrorInfo.InternalStandardError);
}
_internal_standard_peak.AdjustFactor = _factor;
//计算未知物的校正因子(注意未知物列表要剔除内标物)
foreach (Peak _p in std_peak_list)
{
if (!CPeakFilter.FindCheckedPeak(_p) || ((_p.InternalStandard != null) && (_p.InternalStandard != "")))
{
continue;
}
_factor = 0.0;
_rc = CQuantificationBase.ComputeRelativeAdjustFactor(_p, _internal_standard_peak, qm, ref _factor);
if (_rc == QualitativeErrorInfo.Success)
{
_p.AdjustFactor = _factor;
}
}
return(_rc);
}
/// <summary>
/// 判断样品是否有浓度不符合要求的组分
/// </summary>
/// <param name="pList">峰列表（组分列表）</param>
/// <returns>true or false</returns>
private static bool CapacityIsError(List <Peak> peak_list)
{
foreach (Peak _p in peak_list)
{
if (!CPeakFilter.FindCheckedPeak(_p))
{
continue;
}
if (Double.IsNaN(_p.Capacity) || Double.IsInfinity(_p.Capacity))
//if (Double.IsNaN(_p.Capacity) || Double.IsInfinity(_p.Capacity) || _p.Capacity == 0)
{
//Debug.Write("The peak " + "(" + _p.PeakPoint.X + ")" + " is checked, but its concentration is: " + _p.Capacity + ", ");
return(true);
}
}
return(false);
}
/// <summary>计算峰列表中所有有效峰对应的物质的量</summary>
/// <param name="peak_list">峰对象列表</param>
/// <param name="capacity">物质的量</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo Quantitate(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
double _capacity = 0.0;
if (pqm.Calibration_Method != PeakQuantificationMethod.CalibrationMethod.cm_InternalStandard)
{
return(QualitativeErrorInfo.CalibrationMethodError);
}
//内标定量
Peak _internal_standard_peak = peak_list.Find(CPeakFilter.FindInternalStandardPeak);
//if ((_internal_standard_peak == null) || (_internal_standard_peak.AdjustFactor == 0))
if (_internal_standard_peak == null)
{
return(QualitativeErrorInfo.InternalStandardError);
}
foreach (Peak _p in peak_list)
{
if (!CPeakFilter.FindCheckedPeak(_p) || ((_p.InternalStandard != null) && (_p.InternalStandard != "")))
{
continue;
}
_capacity = 0.0;
_rc = GetCapacity(_p, _internal_standard_peak, pqm, ref _capacity);
if (_rc == QualitativeErrorInfo.Success)
{
_p.Capacity = _capacity;
}
}
return(_rc);
}
