/// <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>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>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>计算校准曲线系数</summary>
/// <param name="std_peak_list">标准峰对象列表</param>
/// <param name="qm">定量参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static List <double> GetCoefficient(List <Peak> std_peak_list, PeakQuantificationMethod pqm)
{
if (pqm.Calibration_Method != PeakQuantificationMethod.CalibrationMethod.cm_InternalStandard)
{
return(null);
}
List <PointF> _point_list = GetCalibrationCurve(std_peak_list, pqm.Qualitative_Method);
return(CurveFitting(_point_list, pqm));
}
/// <summary>计算校准曲线系数</summary>
/// <param name="std_peak_list">标准峰对象列表</param>
/// <param name="pqm">定量参数</param>
/// <returns>返回系数列表</returns>
public static List <double> GetCoefficient(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
switch (pqm.Calibration_Method)
{
case PeakQuantificationMethod.CalibrationMethod.cm_ExternalStandard:
return(CQuantificationExternal.GetCoefficient(peak_list, pqm));
case PeakQuantificationMethod.CalibrationMethod.cm_InternalStandard:
return(CQuantificationInternal.GetCoefficient(peak_list, pqm));
default:
return(null);
}
}
/// <summary>从多组标样中获取拟合曲线所需的点列表</summary>
/// <param name="peak_list">标准样品列表</param>
/// <param name="pqm">定量参数</param>
/// <returns>点列表</returns>
public static List <PointF> GetCalibrationCurve(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
switch (pqm.Calibration_Method)
{
case PeakQuantificationMethod.CalibrationMethod.cm_ExternalStandard:
return(CQuantificationExternal.GetCalibrationCurve(peak_list, pqm.Qualitative_Method));
case PeakQuantificationMethod.CalibrationMethod.cm_InternalStandard:
return(CQuantificationInternal.GetCalibrationCurve(peak_list, pqm.Qualitative_Method));
default:
return(null);
}
}
/// <summary>计算峰列表中每个有效峰的校正因子</summary>
/// <param name="std_peak_list">标准峰对象列表</param>
/// <param name="qm">定量参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo GetAdjustFactor(List <Peak> peak_list, PeakQuantificationMethod pqm)
{
switch (pqm.Calibration_Method)
{
case PeakQuantificationMethod.CalibrationMethod.cm_CorrectedNormalization:
case PeakQuantificationMethod.CalibrationMethod.cm_ExternalStandard:
return(CQuantificationExternal.GetAdjustFactor(peak_list, pqm.Qualitative_Method));
case PeakQuantificationMethod.CalibrationMethod.cm_CorrectedNormalizationWithISD:
case PeakQuantificationMethod.CalibrationMethod.cm_InternalStandard:
return(CQuantificationInternal.GetAdjustFactor(peak_list, pqm.Qualitative_Method));
default:
return(QualitativeErrorInfo.CalibrationMethodError);
}
}
/// <summary>获取校准曲线方程</summary>
/// <param name="coefficient">系数</param>
/// <param name="pqm">定量参数</param>
/// <returns>校准曲线方程字符串</returns>
public static string GetFittingFormula(List <double> coefficient, PeakQuantificationMethod pqm)
{
switch (pqm.CurveFitting_Method)
{
case PeakQuantificationMethod.CurveFittingMethod.cfm_linear:
return(CLeastSquareFitting.GetFormula(coefficient, 1));
case PeakQuantificationMethod.CurveFittingMethod.cfm_quadratic:
return(CLeastSquareFitting.GetFormula(coefficient, 2));
case PeakQuantificationMethod.CurveFittingMethod.cfm_cubic:
return(CLeastSquareFitting.GetFormula(coefficient, 3));
case PeakQuantificationMethod.CurveFittingMethod.cfm_log:
return(CLogFitting.GetFormula(coefficient));
default:
return(null);
}
}
/// <summary>获取曲线拟合后的系数</summary>
/// <param name="point_list">待拟合点</param>
/// <param name="pqm">定量参数</param>
/// <returns>拟合系数列表</returns>
public static List <Double> CurveFitting(List <PointF> point_list, PeakQuantificationMethod pqm)
{
switch (pqm.CurveFitting_Method)
{
case PeakQuantificationMethod.CurveFittingMethod.cfm_linear:
return(CLeastSquareFitting.Fitting(point_list, 1, pqm.ZeroPassage));
case PeakQuantificationMethod.CurveFittingMethod.cfm_quadratic:
return(CLeastSquareFitting.Fitting(point_list, 2, pqm.ZeroPassage));
case PeakQuantificationMethod.CurveFittingMethod.cfm_cubic:
return(CLeastSquareFitting.Fitting(point_list, 3, pqm.ZeroPassage));
case PeakQuantificationMethod.CurveFittingMethod.cfm_log:
return(CLogFitting.Fitting(point_list, pqm.ZeroPassage));
default:
return(null);
}
}
/// <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);
}
/// <summary>获取校准曲线方程</summary>
/// <param name="coefficient">系数</param>
/// <param name="pqm">定量参数</param>
/// <returns>校准曲线方程字符串</returns>
public static string GetFittingFormula(List <double> coefficient, PeakQuantificationMethod pqm)
{
return(CQuantificationBase.GetFittingFormula(coefficient, pqm));
}
/// <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>同种物质的标样峰列表</returns>
public static List <Peak> GetStandardPeakList(List <PeakAndPointList> std_papl, string std_name, PeakQuantificationMethod pqm)
{
switch (pqm.Calibration_Method)
{
case PeakQuantificationMethod.CalibrationMethod.cm_ExternalStandard:
return(CQuantificationExternal.GetStandardPeakList(std_papl, std_name));
case PeakQuantificationMethod.CalibrationMethod.cm_InternalStandard:
return(CQuantificationInternal.GetStandardPeakList(std_papl, std_name));
default:
return(null);
}
}
/// <summary>计算指定峰的物质的量</summary>
/// <param name="p">峰对象</param>
/// <param name="internal_standard_peak">内标峰</param>
/// <param name="pqm">定量参数</param>
/// <param name="capacity">物质的量</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo GetCapacity(Peak p, Peak internal_standard_peak, PeakQuantificationMethod pqm, ref double capacity)
{
if ((p == null) || (internal_standard_peak == null))
{
return(QualitativeErrorInfo.PeakObjectError);
}
double _internal_standard_response = GetResponseValue(internal_standard_peak, pqm.Qualitative_Method);
if (_internal_standard_response == 0)
{
return(QualitativeErrorInfo.InternalStandardError);
}
double _response = internal_standard_peak.Capacity / _internal_standard_response * GetResponseValue(p, pqm.Qualitative_Method);
return(Capacity(p, _response, pqm.CurveFitting_Method, ref capacity));
}
/// <summary>计算指定峰的物质的量</summary>
/// <param name="p">峰对象</param>
/// <param name="qm">定量参数</param>
/// <param name="capacity">物质的量</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo GetCapacity(Peak p, PeakQuantificationMethod pqm, ref double capacity)
{
double _response = GetResponseValue(p, pqm.Qualitative_Method);
return(Capacity(p, _response, pqm.CurveFitting_Method, ref capacity));
}
private static List <Peak> GetAverStandardPeakList(List <PeakAndPointList> unknown_std_papl, List <Peak> standard_list, PeakIdentificationMethod pim, PeakQuantificationMethod pqm)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
if ((unknown_std_papl == null) || (unknown_std_papl.Count == 0) || (standard_list == null) || (standard_list.Count == 0))
{
return(null);
}
int[] _std_count = new int[standard_list.Count];
double[] _std_rt = new double[standard_list.Count];
List <Peak> _aver_std_list = new List <Peak>();
for (int i = 0; i < standard_list.Count; i++)
{
_std_count[i] = 0;
_std_rt[i] = 0;
Peak _p = new Peak();
_p.Name = standard_list[i].Name;
_p.Checked = true;
_p.Index = i;
_aver_std_list.Add(_p);
}
foreach (PeakAndPointList _papl in unknown_std_papl)
{
List <Peak> _unknown_std_list = _papl.PeakList.FindAll(CPeakFilter.FindNaturalPeak);
if (_unknown_std_list == null)
{
continue;
}
//定性标样峰
List <Peak> _target_list = CIdentificationFactory.Identify(standard_list, _unknown_std_list, pim);
if (_target_list == null)
{
continue;
}
_rc = CQuantificationFactory.GetAdjustFactor(_target_list, pqm); //计算校正因子
if (_rc != QualitativeErrorInfo.Success)
{
continue;
}
foreach (Peak _p in _aver_std_list)
{
foreach (Peak _p0 in _target_list)
{
if (_p.Name == _p0.Name)
{
_p.Capacity += _p0.Capacity;
_p.PeakHeight += _p0.PeakHeight;
_p.PeakArea += _p0.PeakArea;
_p.AdjustFactor += _p0.AdjustFactor;
_std_count[_p.Index]++;
_std_rt[_p.Index] += _p0.PeakPoint.X;
_target_list.Remove(_p0);
break;
}
}
}
}
foreach (Peak _p in _aver_std_list)
{
int _count = _std_count[_p.Index];
_std_rt[_p.Index] /= _count;
_p.Capacity /= _count;
_p.PeakHeight /= _count;
_p.PeakArea /= _count;
_p.AdjustFactor /= _count;
_p.PeakPoint = new PointF((float)_std_rt[_p.Index], 0);
}
return((_aver_std_list.Count > 0) ? _aver_std_list : null);
}
