AeroViz 0.1.3__tar.gz → 0.1.4__tar.gz

{aeroviz-0.1.3 → aeroviz-0.1.4}/AeroViz/__init__.py

@@ -1,12 +1,14 @@
 # This file is used to import all the modules in the AeroViz package
 from AeroViz import plot
-from AeroViz.dataProcess import Optical, SizeDistr, Chemistry, VOC
+from AeroViz.dataProcess import DataProcess
 from AeroViz.rawDataReader import RawDataReader
 from AeroViz.tools import DataBase, DataReader, DataClassifier
 
 __all__ = [
-	'plot',
-	'RawDataReader',
-	'Optical', 'SizeDistr', 'Chemistry', 'VOC',
-	'DataBase', 'DataReader', 'DataClassifier'
+    'plot',
+    'RawDataReader',
+    'DataProcess',
+    'DataBase',
+    'DataReader',
+    'DataClassifier'
 ]

{aeroviz-0.1.3/AeroViz/config → aeroviz-0.1.4/AeroViz/data}/DEFAULT_DATA.csv

@@ -1,4 +1,4 @@
-Time,SO2,NO,NOx,NO2,CO,O3,THC,CH4,NMHC,PM10,PM25,WS,WD,AT,RH,RT,Benzene,Toluene,EthylBenzene,m/p-Xylene,o-Xylene,Si,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Ga,As,Se,Br,Sr,Ag,Cd,Sn,Sb,Ba,Hg,Tl,Pb,NH3,HF,HCl,HNO2,HNO3,G-SO2,Na+,NH4+,K+,Mg2+,Ca2+,F-,Cl-,NO2-,NO3-,PO43-,SO42-,Extinction,Scattering,Absorption,MEE,MSE,MAE,SSA,SAE450700,AAE370880,Vis_Naked,Vis_LPV,BC,VC,PBLH,T_OC,T_EC,O_OC,O_EC,POC,SOC,NOR,SOR,PM1,ALWC,pH,NH4_status,AS,AN,OM,Soil,SS,EC,SIA,total_mass,unknown_mass,AS_ratio,AN_ratio,OM_ratio,Soil_ratio,SS_ratio,EC_ratio,SIA_ratio,unknown_mass_ratio,AS_volume,AN_volume,OM_volume,Soil_volume,SS_volume,EC_volume,total_volume,AS_volume_ratio,AN_volume_ratio,OM_volume_ratio,Soil_volume_ratio,SS_volume_ratio,EC_volume_ratio,density,ALWC_volume_ratio,gRH,k_amb,k_dry,kappa_chem,kappa_vam,n_amb,n_dry,AS_ext_dry,AN_ext_dry,OM_ext_dry,Soil_ext_dry,SS_ext_dry,EC_ext_dry,total_ext_dry,AS_ext,AN_ext,OM_ext,Soil_ext,SS_ext,EC_ext,total_ext,ALWC_AS_ext,ALWC_AN_ext,ALWC_SS_ext,ALWC_ext,fRH_IMPR,ScatteringByGas,AbsorptionByGas,ExtinctionByGas,Number,GMDn,GSDn,mode_n,ultra_n,accum_n,coarse_n,Surface,GMDs,GSDs,mode_s,ultra_s,accum_s,coarse_s,Volume,GMDv,GSDv,mode_v,ultra_v,accum_v,coarse_v,Bext_internal,GMDext_in,GSDext_in,mode_ext_in,ultra_ext_in,accum_ext_in,coarse_ext_in,Bsca_internal,Babs_internal,Bext_external,GMDext_ex,GSDext_ex,mode_ext_ex,ultra_ext_ex,accum_ext_ex,coarse_ext_ex,Bsca_external,Babs_external,Bext_Fixed_PNSD,Bext_Fixed_RI,PG,MAC,Ox,N2O5_tracer,Vis_cal,OCEC_ratio,PM1/PM25,MEE_PNSD
+Time,SO2,NO,NOx,NO2,CO,O3,THC,CH4,NMHC,PM10,PM2.5,WS,WD,AT,RH,RT,Benzene,Toluene,EthylBenzene,m/p-Xylene,o-Xylene,Si,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Ga,As,Se,Br,Sr,Ag,Cd,Sn,Sb,Ba,Hg,Tl,Pb,NH3,HF,HCl,HNO2,HNO3,G-SO2,Na+,NH4+,K+,Mg2+,Ca2+,F-,Cl-,NO2-,NO3-,PO43-,SO42-,Extinction,Scattering,Absorption,MEE,MSE,MAE,SSA,SAE450700,AAE370880,Vis_Naked,Vis_LPV,BC,VC,PBLH,T_OC,T_EC,O_OC,O_EC,POC,SOC,NOR,SOR,PM1,ALWC,pH,NH4_status,AS,AN,OM,Soil,SS,EC,SIA,total_mass,unknown_mass,AS_ratio,AN_ratio,OM_ratio,Soil_ratio,SS_ratio,EC_ratio,SIA_ratio,unknown_mass_ratio,AS_volume,AN_volume,OM_volume,Soil_volume,SS_volume,EC_volume,total_volume,AS_volume_ratio,AN_volume_ratio,OM_volume_ratio,Soil_volume_ratio,SS_volume_ratio,EC_volume_ratio,density,ALWC_volume_ratio,gRH,k_amb,k_dry,kappa_chem,kappa_vam,n_amb,n_dry,AS_ext_dry,AN_ext_dry,OM_ext_dry,Soil_ext_dry,SS_ext_dry,EC_ext_dry,total_ext_dry,AS_ext,AN_ext,OM_ext,Soil_ext,SS_ext,EC_ext,total_ext,ALWC_AS_ext,ALWC_AN_ext,ALWC_SS_ext,ALWC_ext,fRH_IMPR,ScatteringByGas,AbsorptionByGas,ExtinctionByGas,Number,GMDn,GSDn,mode_n,ultra_n,accum_n,coarse_n,Surface,GMDs,GSDs,mode_s,ultra_s,accum_s,coarse_s,Volume,GMDv,GSDv,mode_v,ultra_v,accum_v,coarse_v,Bext_internal,GMDext_in,GSDext_in,mode_ext_in,ultra_ext_in,accum_ext_in,coarse_ext_in,Bsca_internal,Babs_internal,Bext_external,GMDext_ex,GSDext_ex,mode_ext_ex,ultra_ext_ex,accum_ext_ex,coarse_ext_ex,Bsca_external,Babs_external,Bext_Fixed_PNSD,Bext_Fixed_RI,PG,MAC,Ox,N2O5_tracer,Vis_cal,OCEC_ratio,PM1/PM25,MEE_PNSD
 2021-02-01 00:00:00,2.5,10.4,53.0,42.6,1.3,14.6,2.2,2.0,0.2,84.0,56.0,1.3,306.0,20.5,76.8,24.4,0.99,2.67,0.19,0.68,0.21,,,,,,,,,,,,,,,,,,,,,,,,12.5774,,0.5693,0.4759,,0.0714,0.4765,11.6625,0.0743,0.2798,0.2885,,0.1486,0.5551,6.4869,,2.9681,179.879,129.306,50.573,3.212125969,2.309035714,0.903090254,0.718849677,1.624,1.356,,2.4,3593.466667,48.54,37.339,0.540278143,0.169467395,,,7.108993122,2.413756878,0.056,0.229,35.56,15.537361,3.88663594,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,11.3805792163543,14.058,25.4385792163544,65073.8724853036,26.1370756001682,2.27387008559594,11.8,0.9,0.1,0.0,1056999978.60697,202.561522810954,2.46787275826095,175.1255164,0.17,0.8,0.03,51861790000.2695,421.511551165032,2.3298013391531,378.4899973,0.03,0.8,0.16,,,,,,,,,,,,,,,,,,,,,205.317579216354,298.423186359831,57.2,621.96,6.09298472862313,,0.635,
 2021-02-01 01:00:00,2.1,1.8,36.7,34.8,0.9,21.1,2.2,2.1,0.1,73.0,49.0,1.2,291.0,19.7,80.5,24.4,1.14,1.84,0.12,0.43,0.11,,,,,,,,,,,,,,,,,,,,,,,,12.0403,,0.5965,0.3095,,0.0355,0.4456,11.057,0.0568,0.284,0.2534,,0.1092,0.2621,5.8583,,2.8003,162.183,120.322,41.861,3.309852291,2.45555102,0.854301271,0.741891421,1.668,1.285,10.0,2.4,3008.316667,50.13,41.775,0.466460746,0.148629793,,,6.036647232,1.923627768,0.061,0.25,32.2,18.378917,3.919787846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,11.4116843184148,11.484,22.8956843184148,42275.3347651561,32.3417554250119,2.43890896537368,11.8,0.85,0.15,0.0,979132241.788556,213.495369564376,2.34216600590469,192.8357499,0.16,0.81,0.03,49066097131.0516,420.683242663998,2.27756054854188,378.4899973,0.03,0.81,0.15,,,,,,,,,,,,,,,,,,,,,185.078684318415,281.646089623498,55.9,734.28,6.75779828958646,,0.657142857142857,
 2021-02-01 02:00:00,2.9,9.8,61.0,51.1,0.99,10.7,2.4,2.1,0.3,94.0,70.0,1.3,299.0,19.4,82.8,24.4,1.08,1.98,0.14,0.14,0.12,0.479322,0.013841,0.001037,0.002118,0.026962,0.49815,,,0.039141,0.140642,,0.008099,0.003098,0.023387,,,,0.018278,0.011566,0.005437,,,0.009238,12.0026,,0.3118,0.2484,,0.0514,0.424,12.8777,0.0656,0.2885,0.2404,,0.1137,0.4371,8.3928,,2.7932,208.59,158.844,49.746,2.979859428,2.2692,0.710659428,0.761512432,1.75,1.31,,2.55,3570.75,58.135,44.719,0.624357056,0.20177276,,,7.06735645,2.12126855,0.06,0.194,34.93,24.048226,3.879511152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,11.4233926128591,16.863,28.2863926128591,62303.8712944327,30.3238605222433,2.49086526854534,11.8,0.85,0.15,0.0,1391459557.50536,211.541054105552,2.30001297386085,186.741787,0.15,0.82,0.02,67916033048.9499,402.359688194295,2.22606883392695,366.5290201,0.03,0.84,0.13,,,,,,,,,,,,,,,,,,,,,236.876392612859,246.544677289442,61.8,546.77,5.25432666954312,,0.499,

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/__init__.py

@@ -0,0 +1,63 @@
+from ..core import Writer, run_process
+
+__all__ = [
+
+    'Chemistry',
+
+]
+
+
+class Chemistry(Writer):
+
+    ## Reconstruction
+    @run_process('Chemistry - reconstruction basic', 'reconstrc_basic')
+    def ReConstrc_basic(self, *df_chem, df_ref=None, df_water=None, df_density=None,
+                        nam_lst=['NH4+', 'SO42-', 'NO3-', 'Fe', 'Na+', 'OC', 'EC']):
+        from ._mass_volume import _basic
+
+        out = _basic(df_chem, df_ref, df_water, df_density, nam_lst=nam_lst)
+
+        return self, out
+
+    ## Partition
+    @run_process('Chemistry -  Partition', 'partition')
+    def Partition(self, *df_chem, nam_lst=['NH4+', 'SO42-', 'NO3-', 'Cl-', 'NO2', 'HNO3', 'SO2', 'NH3', 'HCl', 'temp']):
+        from ._partition import _basic
+
+        out = _basic(df_chem, nam_lst=nam_lst)
+
+        return self, out
+
+    ## ISOROPIA
+    @run_process('Chemistry - ISOROPIA', 'isoropia')
+    def ISOROPIA(self, *df_chem,
+                 nam_lst=['Na+', 'SO42-', 'NH4+', 'NO3-', 'Cl-', 'Ca2+', 'K+', 'Mg2+', 'NH3', 'HNO3', 'HCl', 'RH',
+                          'temp']):
+        from ._isoropia import _basic
+
+        if self.path_out is None:
+            raise ValueError('Please Input "path_out" !!')
+
+        out = _basic(df_chem, self.path_out, nam_lst=nam_lst)
+
+        return self, out
+
+    ## OCEC
+    @run_process('Chemistry - OC/EC basic', 'ocec_basic')
+    def OCEC_basic(self, df_lcres, df_res, df_mass=None, ocec_ratio=None, ocec_ratio_month=1, hr_lim=200,
+                   least_square_range=(0.1, 2.5, 0.1), WISOC_OC_range=(0.2, 0.7, 0.01), ):
+        from ._ocec import _basic
+
+        out = _basic(df_lcres, df_res, df_mass, ocec_ratio, ocec_ratio_month, hr_lim, least_square_range,
+                     WISOC_OC_range)
+
+        return self, out
+
+    ## TEOM
+    @run_process('Chemistry - TEOM basic', 'teom_basic')
+    def TEOM_basic(self, df_teom, df_check=None):
+        from ._teom import _basic
+
+        out = _basic(df_teom, df_check)
+
+        return self, out

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/_calculate.py

@@ -0,0 +1,27 @@
+from pandas import concat
+
+# parameter
+_mol_wg = {
+    'SO42-': 96.06,
+    'NO3-': 62.00,
+    'Cl-': 35.4,
+
+    'Ca2+': 40.078,
+    'K+': 39.098,
+    'Mg2+': 24.305,
+    'Na+': 22.99,
+    'NH4+': 18.04,
+}
+
+
+# ug -> umol
+def _ug2umol(_df):
+    _pt_ky = list(set(_df.keys()) & set(_mol_wg.keys()))
+    _gas_ky = list(set(_df.keys()) - set(_mol_wg.keys()) - set(['temp', 'RH']))
+
+    _par = (_df['temp'].to_frame() + 273.15) * .082
+
+    _df_pt = concat([(_df[_ky] / _mol_wg[_ky]).copy() for _ky in _pt_ky], axis=1)
+    _df_gas = _df[_gas_ky] / _par.values
+
+    return concat([_df_pt, _df_gas], axis=1)

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/_isoropia.py

@@ -0,0 +1,103 @@
+from pathlib import Path
+from subprocess import Popen, PIPE
+
+import numpy as np
+from pandas import concat, DataFrame, to_numeric, read_csv
+
+from ._calculate import _ug2umol
+
+
+# TODO: fix isoropia2.exe can not run
+
+
+def _basic(df_che, path_out, nam_lst):
+    # parameter
+    df_all = concat(df_che, axis=1)
+    index = df_all.index.copy()
+    df_all.columns = nam_lst
+
+    df_umol = _ug2umol(df_all)
+
+    ## output
+    ## Na, SO4, NH3, NO3, Cl, Ca, K, Mg, RH, TEMP
+    df_input = DataFrame(index=index)
+    df_out = DataFrame(index=index)
+
+    pth_input = path_out / '_temp_input.txt'
+    pth_output = path_out / '_temp_input.dat'
+
+    pth_input.unlink(missing_ok=True)
+    pth_output.unlink(missing_ok=True)
+
+    ## header
+    _header = 'Input units (0=umol/m3, 1=ug/m3)\n' + '0\n\n' + \
+              'Problem type (0=forward, 1=reverse); Phase state (0=solid+liquid, 1=metastable)\n' + '0, 1\n\n' + \
+              'NH4-SO4 system case\n'
+
+    ## software
+    path_iso = Path(__file__).parent / 'isrpia2.exe'
+
+    # make input file and output temp input (without index)
+    ## NH3
+    df_input['NH3'] = df_umol['NH4+'].fillna(0).copy() + df_umol['NH3']
+
+    ## NO3
+    df_input['NO3'] = df_umol['HNO3'].fillna(0).copy() + df_umol['NO3-']
+
+    ## Cl
+    df_input['Cl'] = df_umol['HCl'].fillna(0).copy() + df_umol['Cl-']
+
+    ## temp, RH
+    df_input['RH'] = df_all['RH'] / 100
+    df_input['TEMP'] = df_all['temp'] + 273.15
+
+    df_input[['Na', 'SO4', 'Ca', 'K', 'Mg']] = df_umol[['Na+', 'SO42-', 'Ca2+', 'K+', 'Mg2+']].copy()
+
+    df_input = df_input[['Na', 'SO4', 'NH3', 'NO3', 'Cl', 'Ca', 'K', 'Mg', 'RH', 'TEMP']].fillna('-').copy()
+
+    ## output the input data
+    df_input.to_csv(pth_input, index=False)
+    with (pth_input).open('r+', encoding='utf-8', errors='ignore') as _f:
+        _cont = _f.read()
+        _f.seek(0)
+
+        _f.write(_header)
+        _f.write(_cont)
+
+    # use ISOROPIA2
+    run = Popen([path_iso], stdin=PIPE, stdout=PIPE, stderr=PIPE)
+    scrn_res, run_res = run.communicate(input=str(pth_input.resolve()).encode())
+
+    # read dat file and transform to the normal name
+    cond_idx = df_all[['SO42-', 'NH4+', 'NO3-']].dropna().index
+
+    with pth_output.open('r', encoding='utf-8', errors='ignore') as f:
+        df_res = read_csv(f, delimiter=r'\s+').apply(to_numeric, errors='coerce').set_index(index)
+
+    df_out['H'] = df_res['HLIQ'] / (df_res['WATER'] / 1000)
+
+    df_out.loc[cond_idx, 'pH'] = -np.log10(df_out['H'].loc[cond_idx])
+    df_out['pH'] = df_out['pH'].where((df_all['RH'] <= 95) & (df_all['RH'] >= 20))
+
+    cond_idx = df_out['pH'].dropna().index
+    df_out.loc[cond_idx, 'ALWC'] = df_res['WATER'].loc[cond_idx]
+
+    df_out[['NH3', 'HNO3', 'HCl', 'NH4+', 'NO3-', 'Cl-']] = df_res[
+        ['GNH3', 'GHNO3', 'GHCL', 'NH4AER', 'NO3AER', 'CLAER']]
+
+    # calculate partition
+    # df_out['epls_NO3-'] = df_umol['NO3-'] / (df_umol['NO3-'] + df_umol['HNO3'])
+    # df_out['epls_NH4+'] = df_umol['NH4+'] / (df_umol['NH4+'] + df_umol['NH3'])
+    # df_out['epls_Cl-']  = df_umol['Cl-'] / (df_umol['Cl-'] + df_umol['HCl'])
+
+    # remove _temp file (input and output)
+    pth_input.unlink(missing_ok=True)
+    pth_output.unlink(missing_ok=True)
+
+    # output input and output
+    out = {
+        'input': df_input,
+        'output': df_out,
+    }
+
+    return out

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/_mass_volume.py

@@ -0,0 +1,172 @@
+from pandas import concat, DataFrame
+
+
+def _basic(df_che, df_ref, df_water, df_density, nam_lst):
+    df_all = concat(df_che, axis=1)
+    index = df_all.index.copy()
+    df_all.columns = nam_lst
+
+    # parameter
+    mol_A, mol_S, mol_N = df_all['NH4+'] / 18, df_all['SO42-'] / 96, df_all['NO3-'] / 62
+    df_all['status'] = (mol_A) / (2 * mol_S + mol_N)
+
+    convert_nam = {'AS': 'SO42-',
+                   'AN': 'NO3-',
+                   'OM': 'OC',
+                   'Soil': 'Fe',
+                   'SS': 'Na+',
+                   'EC': 'EC',
+                   }
+
+    mass_coe = {'AS': 1.375,
+                'AN': 1.29,
+                'OM': 1.8,
+                'Soil': 28.57,
+                'SS': 2.54,
+                'EC': 1,
+                }
+
+    vol_coe = {'AS': 1.76,
+               'AN': 1.73,
+               'OM': 1.4,
+               'Soil': 2.6,
+               'SS': 2.16,
+               'EC': 1.5,
+               }
+
+    RI_coe = {'550': {'ALWC': 1.333 + 0j,
+                      'AS': 1.53 + 0j,
+                      'AN': 1.55 + 0j,
+                      'OM': 1.55 + 0.0163j,
+                      'Soil': 1.56 + 0.006j,
+                      'SS': 1.54 + 0j,
+                      'EC': 1.80 + 0.72j,
+                      },
+
+              # m + kj -> m value is same as 550 current
+              '450': {'ALWC': 1.333 + 0j,
+                      'AS': 1.57 + 0j,
+                      'AN': 1.57 + 0j,
+                      'OM': 1.58 + 0.056,
+                      'Soil': 1.56 + 0.009j,
+                      'SS': 1.54 + 0j,
+                      'EC': 1.80 + 0.79j,
+                      },
+              }
+
+    # mass
+    # NH4 Enough
+    df_mass = DataFrame()
+    df_enough = df_all.where(df_all['status'] >= 1).dropna().copy()
+
+    for _mass_nam, _coe in mass_coe.items():
+        df_mass[_mass_nam] = df_all[convert_nam[_mass_nam]] * _coe
+
+    # NH4 Deficiency
+    defic_idx = df_all['status'] < 1
+
+    if defic_idx.any():
+        residual = mol_A - 2 * mol_S
+
+        # residual > 0
+        _status = residual > 0
+        if _status.any():
+            _cond = _status & (residual <= mol_N)
+            df_mass.loc[_cond, 'AN'] = residual.loc[_cond] * 80
+
+            _cond = _status & (residual > mol_N)
+            df_mass.loc[_cond, 'AN'] = mol_N.loc[_cond] * 80
+
+        # residual < 0
+        _status = residual <= 0
+        if _status.any():
+            df_mass.loc[_status, 'AN'] = 0
+
+            _cond = _status & (mol_A <= 2 * mol_S)
+            df_mass.loc[_cond, 'AS'] = mol_A.loc[_cond] / 2 * 132
+
+            _cond = _status & (mol_A > 2 * mol_S)
+            df_mass.loc[_cond, 'AS'] = mol_S.loc[_cond] * 132
+
+    df_mass_cal = df_mass.dropna().copy()
+    df_mass['total'] = df_mass.sum(axis=1, min_count=6)
+
+    qc_ratio = df_mass['total'] / df_ref
+    qc_cond = (qc_ratio >= 0.7) & (qc_ratio <= 1.3)
+
+    # volume
+    df_vol = DataFrame()
+    for _vol_nam, _coe in vol_coe.items():
+        df_vol[_vol_nam] = df_mass_cal[_vol_nam] / _coe
+
+    if df_water is not None:
+        df_vol['ALWC'] = df_water.copy()
+        df_vol = df_vol.dropna()
+        df_vol['total_wet'] = df_vol.sum(axis=1, min_count=6)
+
+    df_vol['total_dry'] = df_vol[vol_coe.keys()].sum(axis=1, min_count=6)
+
+    # density
+    df_vol_cal = DataFrame()
+    df_den_rec = df_mass['total'] / df_vol['total_dry']
+    if df_density is not None:
+        df_den_all = concat([df_all[['SO42-', 'NO3-', 'NH4+', 'EC']], df_density, df_mass['OM']], axis=1).dropna()
+
+        df_vol_cal = (df_den_all[['SO42-', 'NO3-', 'NH4+']].sum(axis=1) / 1.75) + \
+                     df_den_all['Cl-'] / 1.52 + \
+                     df_den_all['OM'] / 1.4 + df_den_all['EC'] / 1.77
+
+        df_den = df_den_all.sum(axis=1, min_count=6) / df_vol_cal
+    else:
+        df_den = df_den_rec
+
+    # refractive index
+    ri_dic = {}
+    for _lambda, _coe in RI_coe.items():
+
+        df_RI = DataFrame()
+
+        for _ky, _df in df_vol.items():
+            if 'total' in _ky: continue
+            df_RI[_ky] = (_df * _coe[_ky])
+
+        df_RI['RI_wet'] = None
+        if df_water is not None:
+            df_RI['RI_wet'] = (df_RI / df_vol['total_wet'].to_frame().values).sum(axis=1)
+
+        df_RI['RI_dry'] = (df_RI[vol_coe.keys()] / df_vol['total_dry'].to_frame().values).sum(axis=1)
+
+        ri_dic[f'RI_{_lambda}'] = df_RI[['RI_dry', 'RI_wet']]
+
+    # mole and equivalent
+    df_eq = concat((mol_A, mol_S, mol_N, mol_A * 1, mol_S * 2, mol_N * 1), axis=1)
+    df_eq.columns = ['mol_NH4', 'mol_SO4', 'mol_NO3', 'eq_NH4', 'eq_SO4', 'eq_NO3', ]
+
+    # out
+    out = {'mass': df_mass,
+           'volume': df_vol,
+           'vol_cal': df_vol_cal,
+           'eq': df_eq,
+           'density_mat': df_den,
+           'density_rec': df_den_rec,
+           }
+    out.update(ri_dic)
+
+    for _ky, _df in out.items():
+        out[_ky] = _df.reindex(index).where(qc_cond)
+
+    return out
+
+
+def mass_ratio(_df):
+    if _df['PM25'] >= _df['total_mass']:
+        _df['others'] = _df['PM25'] - _df['total_mass']
+        for _val, _species in zip(_df.values, _df.index):
+            _df[f'{_species}_ratio'] = _val / _df['PM25'].__round__(3)
+
+    if _df['PM25'] < _df['total_mass']:
+        _df['others'] = 0
+        for _val, _species in zip(_df.values, _df.index):
+            _df[f'{_species}_ratio'] = _val / _df['PM25'].__round__(3)
+
+    return _df['others':].drop(labels=['PM25_ratio', 'total_mass_ratio'])

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/_ocec.py

@@ -0,0 +1,184 @@
+import numpy as np
+from pandas import concat, DataFrame
+from scipy.optimize import curve_fit
+
+from AeroViz.dataProcess.core import union_index
+
+__all__ = [
+    '_basic',
+    # '_ocec_ratio_cal',
+]
+
+
+def _min_Rsq(_oc, _ec, _rng):
+    _val_mesh, _oc_mesh = np.meshgrid(_rng, _oc)
+    _val_mesh, _ec_mesh = np.meshgrid(_rng, _ec)
+
+    _out_table = DataFrame(_oc_mesh - _val_mesh * _ec_mesh, index=_oc.index, columns=_rng)
+
+    ## calculate R2
+    _r2_dic = {}
+    _func = lambda _x, _sl, _inte: _sl * _x + _inte
+    for _ocec, _out in _out_table.items():
+        _df = DataFrame([_out.values, _ec.values]).T.dropna()
+
+        _x, _y = _df[0], _df[1]
+        _opt, _ = curve_fit(_func, _x, _y)
+
+        _tss = np.sum((_y - _y.mean()) ** 2.)
+        _rss = np.sum((_y - _func(_x, *_opt)) ** 2.)
+
+        _r2_dic[round(_ocec, 3)] = 1. - _rss / _tss
+
+    ## get the min R2
+    _ratio = DataFrame(_r2_dic, index=[0]).idxmin(axis=1).values[0]
+
+    return _ratio, _out_table[_ratio]
+
+
+def _ocec_ratio_cal(_nam, _lcres_splt, _hr_lim, _range_, _wisoc_range_):
+    ## parameter
+    _out = DataFrame(index=_lcres_splt.index)
+    (_, _oc), (_, _ec) = _lcres_splt.items()
+    # _oc, _ec = _lcres_splt['Thermal_OC'], _lcres_splt['Thermal_EC']
+
+    ## real data OC/EC
+    _ocec_ratio_real = (_oc / _ec).quantile(.5)
+
+    _out[f'OC/EC_real_{_nam}'] = _ocec_ratio_real
+    _out[f'POC_real_{_nam}'] = _ocec_ratio_real * _ec
+    _out[f'SOC_real_{_nam}'] = _oc - _out[f'POC_real_{_nam}']
+
+    ## the least R2 method
+    ## estimated OC/EC
+    if (len(_lcres_splt) <= _hr_lim):
+        print(f"\t\t{_lcres_splt.index[0].strftime('%Y-%m-%d %X')} to {_lcres_splt.index[-1].strftime('%Y-%m-%d %X')}")
+        print('\t\tPlease Modify the Values of "hour_limit" or Input Sufficient Amount of Data !!')
+
+        _out[[f'OC/EC_{_nam}', f'POC_{_nam}', f'SOC_{_nam}', f'WISOC/OC_{_nam}', f'WSOC_{_nam}',
+              f'WISOC_{_nam}']] = np.nan
+
+        return _out
+
+    if (len(_lcres_splt.dropna()) == 0):
+        _out[[f'OC/EC_{_nam}', f'POC_{_nam}', f'SOC_{_nam}', f'WISOC/OC_{_nam}', f'WSOC_{_nam}',
+              f'WISOC_{_nam}']] = np.nan
+
+        return _out
+
+    ## OC/EC
+    _ocec_ratio = False
+    _st, _ed, _stp = _range_
+
+    for _ in range(2):
+        if _ocec_ratio:
+            _ocec_rng = np.arange(_ocec_ratio - _stp / 2, _ocec_ratio + _stp / 2, .01).round(3)
+        else:
+            _ocec_rng = np.arange(_st, _ed + _stp, _stp).round(3)
+
+        _ocec_ratio, _soc = _min_Rsq(_oc, _ec, _ocec_rng)
+
+    ## WISOC
+    _st, _ed, _stp = _wisoc_range_
+    _wisoc_rng = (np.arange(_st, _ed + _stp, _stp) * _ocec_ratio).round(5)
+    _wisoc_ratio, _wsoc = _min_Rsq(_oc, _ec, _wisoc_rng)
+
+    ## out
+    _out[f'OC/EC_{_nam}'] = _ocec_ratio
+    _out[f'SOC_{_nam}'] = _soc
+    _out[f'POC_{_nam}'] = _oc - _out[f'SOC_{_nam}']
+    _out[f'WISOC/OC_{_nam}'] = _wisoc_ratio
+    _out[f'WSOC_{_nam}'] = _wsoc
+    _out[f'WISOC_{_nam}'] = _oc - _out[f'WSOC_{_nam}']
+
+    return _out[[f'OC/EC_{_nam}', f'POC_{_nam}', f'SOC_{_nam}', f'WISOC/OC_{_nam}', f'WSOC_{_nam}', f'WISOC_{_nam}',
+                 f'OC/EC_real_{_nam}', f'POC_real_{_nam}', f'SOC_real_{_nam}']]
+
+
+def _basic(_lcres, _res, _mass, _ocec_ratio, _ocec_ratio_month, _hr_lim, _range, _wisoc_range):
+    _lcres, _res, _mass = union_index(_lcres, _res, _mass)
+
+    _out = {}
+
+    ## OC1, OC2, OC3, OC4, PC
+    _df_bsc = _res / _lcres['Sample_Volume'].to_frame().values.copy()
+
+    ## SOC, POC, OC/EC
+    if _ocec_ratio is not None:
+        try:
+            iter(_ocec_ratio)
+        except TypeError:
+            raise TypeError('"ocec_ratio" Only Accept a Single Value !!')
+
+        _prcs_df = DataFrame(index=_df_bsc.index)
+        _prcs_df['OC/EC'] = _ocec_ratio
+        _prcs_df['POC'] = _ocec_ratio * _lcres['Thermal_EC']
+        _prcs_df['SOC'] = _lcres['Thermal_OC'] - _prcs_df['POC']
+
+    else:
+        _df_lst = []
+        for _, _df in _lcres.resample(f'{_ocec_ratio_month}MS', closed='left'):
+            _thm_cal = _ocec_ratio_cal('thm', _df[['Thermal_OC', 'Thermal_EC']], _hr_lim, _range, _wisoc_range)
+            _opt_cal = _ocec_ratio_cal('opt', _df[['Optical_OC', 'Optical_EC']], _hr_lim, _range, _wisoc_range)
+            _df_lst.append(concat([_thm_cal, _opt_cal], axis=1))
+
+        _prcs_df = concat(_df_lst)
+
+    _df_bsc = concat((_df_bsc.copy(), _prcs_df), axis=1)
+
+    ## ratio
+    _df_ratio = DataFrame(index=_df_bsc.index)
+
+    for _ky, _val in _df_bsc.items():
+        if 'OC/EC' in _ky: continue
+        _df_ratio[f'{_ky}/Thermal_OC'] = _val / _lcres['Thermal_OC']
+        _df_ratio[f'{_ky}/Optical_OC'] = _val / _lcres['Optical_OC']
+
+    if _mass is not None:
+        for _ky, _val in _df_bsc.items():
+            _df_ratio[f'{_ky}/PM'] = _val / _mass
+
+        _df_ratio[f'Thermal_OC/PM'] = _lcres['Thermal_OC'] / _mass
+        _df_ratio[f'Thermal_EC/PM'] = _lcres['Thermal_EC'] / _mass
+
+        _df_ratio[f'Optical_OC/PM'] = _lcres['Optical_OC'] / _mass
+        _df_ratio[f'Optical_EC/PM'] = _lcres['Optical_EC'] / _mass
+
+    ## ratio status
+    _df_bsc = concat((_lcres, _df_bsc.copy()), axis=1)
+
+    for _ky, _df in _df_ratio.items():
+        _df_bsc[f'{_ky}_status'] = 'Normal'
+        _df_bsc[f'{_ky}_status'] = _df_bsc[f'{_ky}_status'].mask(_df > 1, 'Warning')
+
+    ## out
+    _out['ratio'] = _df_ratio
+    _out['basic'] = _df_bsc
+
+    return _out
+
+
+'''
+_ocec_mesh, _oc_mesh = n.meshgrid(_ocec_rng, _oc)
+_ocec_mesh, _ec_mesh = n.meshgrid(_ocec_rng, _ec)
+
+_soc_table = DataFrame(_oc_mesh-_ocec_mesh*_ec_mesh, index=_oc.index, columns=_ocec_rng)
+
+## calculate R2
+_r2_dic = {}
+_func = lambda _x, _sl, _inte : _sl*_x+_inte
+for _ocec, _soc in _soc_table.items():
+
+	_df = DataFrame([_soc.values, _ec.values]).T.dropna()
+	_x, _y = _df[0], _df[1]
+
+	_opt, _ = curve_fit(_func, _x, _y)
+
+	_tss = n.sum((_y - _y.mean())**2.)
+	_rss = n.sum((_y - _func(_x, *_opt))**2.)
+
+	_r2_dic[round(_ocec,2)] = 1. - _rss / _tss
+
+## get the min R2
+_ocec_ratio = DataFrame(_r2_dic, index=[0]).idxmin(axis=1).values[0]
+# '''

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/_partition.py

@@ -0,0 +1,30 @@
+from pandas import concat, DataFrame
+
+from ._calculate import _ug2umol
+
+
+def _basic(df_che, nam_lst):
+    # parameter
+    df_all = concat(df_che, axis=1)
+    index = df_all.index.copy()
+    df_all.columns = nam_lst
+
+    df_umol = _ug2umol(df_all)
+
+    # calculate
+    df_out = DataFrame(index=df_umol.index)
+
+    # df_out['NTR'] = df_umol['NH4+'] / (df_umol['NH4+'] + df_all['NH3'] / 22.4)
+    df_out['NTR+'] = df_umol['NH4+'] / (df_umol['NH4+'] + df_umol['NH3'])
+
+    df_out['NOR'] = df_umol['NO3-'] / (df_umol['NO3-'] + df_umol['NO2'])
+    df_out['NOR_2'] = (df_umol['NO3-'] + df_umol['HNO3']) / (df_umol['NO3-'] + df_umol['NO2'] + df_umol['HNO3'])
+
+    df_out['SOR'] = df_umol['SO42-'] / (df_umol['SO42-'] + df_umol['SO2'])
+
+    df_out['epls_NO3-'] = df_umol['NO3-'] / (df_umol['NO3-'] + df_umol['HNO3'])
+    df_out['epls_NH4+'] = df_umol['NH4+'] / (df_umol['NH4+'] + df_umol['NH3'])
+    df_out['epls_SO42-'] = df_out['SOR']
+    df_out['epls_Cl-'] = df_umol['Cl-'] / (df_umol['Cl-'] + df_umol['HCl'])
+
+    return df_out

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/_teom.py

@@ -0,0 +1,14 @@
+def _basic(_teom, _check):
+    import numpy as np
+    _teom['Volatile_Fraction'] = (_teom['PM_Total'] - _teom['PM_NV']) / _teom['PM_Total']
+
+    _teom.loc[(_teom['Volatile_Fraction'] < 0) | (_teom['Volatile_Fraction'] > 1)] = np.nan
+
+    if _check is not None:
+        _ratio = _teom['PM_NV'] / _check
+        _teom['PM_Check'] = _check
+
+        _teom.loc[_teom.dropna().index, 'status'] = 'Warning'
+        _teom.loc[(_ratio > 0) & (_ratio < 1), 'status'] = 'Normal'
+
+    return _teom

aeroviz-0.1.4/AeroViz/dataProcess/Chemistry/isrpia.cnf

@@ -0,0 +1,21 @@
+*** [ INPUT/OUTPUT PARAMETERS ] ***
+CREATE REPORT IN FILE? (.T.=yes, .F.=no, on screen)
+.F.
+CREATE SPREADSHEET FILE? (.T.=yes, .F.=no)
+.T.
+
+*** [ SOLUTION CONTROL ] ***
+Convergence criterion (DEFAULT:1.D-6)
+1.D-6 
+Max iterations for bisection method (DEFAULT:100)
+100
+Sweeps for activity coef. calculation (DEFAULT:4)
+4
+Accuracy in activity coef. calculation (DEFAULT:5e-2)
+5e-2
+Subdivisions for root tracking (DEFAULT:5)
+5
+Method for binary activity coefs (0-online, 1-tables) (DEFAULT:1)
+1
+Force mass conservation to machine precision? (0-no, 1-yes) (DEFAULT:0)
+0

aeroviz-0.1.4/AeroViz/dataProcess/Optical/Angstrom_exponent.py

@@ -0,0 +1,20 @@
+import numpy as np
+import pandas as pd
+from scipy.optimize import curve_fit
+
+
+def get_species_wavelength(df, specified_band):
+    func = lambda wavelength, _sl, _int: _sl * wavelength + _int
+    popt, pcov = curve_fit(func, specified_band, df.values)
+
+    return func(np.array(specified_band), *popt)
+
+
+def get_Angstrom_exponent(df, band):
+    if (df <= 0).any():
+        return pd.Series([np.nan, np.nan], index=['slope', 'intercept'])  # 返回包含 NaN 的 Series，保持 DataFrame 结构
+
+    func = lambda wavelength, _sl, _int: _sl * wavelength + _int
+    popt, _ = curve_fit(func, np.log(band), np.log(df))
+
+    return pd.Series(popt, index=['slope', 'intercept'])  # 返回带有索引的 Series