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import numpy as np
import pandas as pd
from loess.loess_1d import loess_1d
import scipy as sp
from sklearn.metrics import r2_score
"A": 1,
"C": 2,
"D": 3,
"E": 4,
"F": 5,
"G": 6,
"H": 7,
"I": 8,
"K": 9,
"L": 10,
"M": 11,
"N": 12,
"P": 13,
"Q": 14,
"R": 15,
"S": 16,
"T": 17,
"V": 18,
"W": 19,
"Y": 20,
"CaC": 21,
"OxM": 22
}
ALPHABET_UNMOD_REV = {v: k for k, v in ALPHABET_UNMOD.items()}
def numerical_to_alphabetical(arr):
seq = ''
for i in range(len(arr)):
seq+=ALPHABET_UNMOD_REV[arr[i]]
return seq
def align(dataset, reference):
seq_common = dataset['Sequence']
seq_ref = seq_ref.tolist()
seq_common = seq_common.tolist()
seq_ref = [tuple(l) for l in seq_ref]
seq_common = [tuple(l) for l in seq_common]
ind_dict_ref = dict((k, i) for i, k in enumerate(seq_ref))
inter = set(ind_dict_ref).intersection(seq_common)
ind_dict_ref = [ind_dict_ref[x] for x in inter]
indices_common = dict((k, i) for i, k in enumerate(seq_common))
indices_common = [indices_common[x] for x in inter]
rt_ref = reference['Retention time'][ind_dict_ref].reset_index()
rt_data = dataset['Retention time'][indices_common].reset_index()
xout, yout, wout = loess_1d(np.array(rt_data['Retention time'].tolist()), np.array(rt_ref['Retention time'].tolist()),
xnew=dataset['Retention time'],
degree=1, frac=0.5,
npoints=None, rotate=False, sigy=None)
dataset['Retention time'] = yout
return dataset
def filter_cysteine(df, col):
def map_cys(str):
return not('C' in str)
df['cys'] = df[col].map(map_cys)
data = df[df['cys']].reset_index(drop=True)
return data
def compare_include_df(df, sub_df, save = True, path = 'temp.png'):
df_value_list = []
df_sub_value_list=[]
for r in sub_df.iterrows() :
try :
df_value_list.append(df[df['Sequence']==r[1]['Sequence']]['Retention time'].reset_index(drop=True)[0])
df_sub_value_list.append(r[1]['Retention time'])
except:
pass
fig, ax = plt.subplots()
ax.scatter(df_sub_value_list, df_value_list)
x = np.array([min(df_value_list), max(df_value_list)])
linreg = sp.stats.linregress(df_value_list, df_sub_value_list)
ax.annotate("r-squared = {:.3f}".format(r2_score(df_value_list, df_sub_value_list)), (0, 1))
plt.plot(x, linreg.intercept + linreg.slope * x, 'r')
if save :
plt.savefig(path)
plt.clf()
return df_value_list, df_sub_value_list
# data_ori = load_data('msms/msms30_01.txt').reset_index(drop=True)
# # data_ori['sequence'] = data_ori['sequence'].map(numerical_to_alphabetical)
#
# data_train = load_data('msms/msms16_01.txt').reset_index(drop=True)
# # data_train = pd.read_pickle('database/data_DIA_16_01.pkl').reset_index(drop=True)
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# data_align.to_pickle('database/data_DIA_16_01_aligned30_01.pkl')
#
# data_train = load_data('msms/msms17_01.txt').reset_index(drop=True)
# # data_train = pd.read_pickle('database/data_DIA_17_01.pkl').reset_index(drop=True)
# data_align = align(data_train, data_ori)
# data_align.to_pickle('database/data_DIA_17_01_aligned30_01.pkl')
#
# data_train = load_data('msms/msms20_01.txt').reset_index(drop=True)
# # data_train = pd.read_pickle('database/data_DIA_20_01.pkl').reset_index(drop=True)
# data_align = align(data_train, data_ori)
# data_align.to_pickle('database/data_DIA_20_01_aligned30_01.pkl')
#
# data_train = load_data('msms/msms23_01.txt').reset_index(drop=True)
# # data_train = pd.read_pickle('database/data_DIA_23_01.pkl').reset_index(drop=True)
# data_align = align(data_train, data_ori)
# data_align.to_pickle('database/data_DIA_23_01_aligned30_01.pkl')
#
# data_train = load_data('msms/msms24_01.txt').reset_index(drop=True)
# # data_train = pd.read_pickle('database/data_DIA_24_01.pkl').reset_index(drop=True)
# data_align = align(data_train, data_ori)
# data_align.to_pickle('database/data_DIA_24_01_aligned30_01.pkl')
#
# data_train = load_data('msms/msms30_01.txt').reset_index(drop=True)
# data_train = pd.read_pickle('database/data_DIA_30_01.pkl').reset_index(drop=True)
# # data_align = align(data_train, data_ori)
# data_train.to_pickle('database/data_DIA_30_01_aligned30_01.pkl')
# plt.scatter(data_train['Retention time'], data_align['Retention time'], s=1)
# plt.savefig('test_align_2.png')
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#
# dataset_ref = pd.read_pickle('database/data_01_16_DIA_ISA_55.pkl')
# data_ref = Common_Dataset(dataset_ref, 25).data
# dataset_2 = pd.read_pickle('database/data_01_20_DIA_ISA_55.pkl')
# data_2 = Common_Dataset(dataset_2, 25).data
# dataset_3 = pd.read_pickle('database/data_01_17_DIA_ISA_55.pkl')
# data_3 = Common_Dataset(dataset_3, 25).data
# dataset_4 = pd.read_pickle('database/data_01_23_DIA_ISA_55.pkl')
# data_4 = Common_Dataset(dataset_4, 25).data
# data_align_3 = align(data_3, data_ref)
# data_align_4 = align(data_4, data_ref)
#
# data = pd.concat([data_ref, data_2, data_align_3, data_align_4], ignore_index=True)
# data = data.drop(columns='index')
# data['Sequence'] = data['Sequence'].map(numerical_to_alphabetical)
# num_data = data.shape[0]
# train_num = np.floor(num_data*0.8)
# train_size=0
# list_train=[]
# list_test=[]
# groups = data.groupby('Sequence')
# for seq, gr in groups:
#
# train_size+= gr.shape[0]
#
# if train_size>train_num:
# list_test.append(gr)
# else:
# list_train.append(gr)
#
#
# dataset_train = pd.concat(list_train, ignore_index=True)
# dataset_test = pd.concat(list_test, ignore_index=True)
# dataset_train.to_pickle('database/data_DIA_ISA_55_train.pkl')
# dataset_train.to_pickle('database/data_DIA_ISA_55_test.pkl')
# data_train_1 = pd.read_pickle('database/data_DIA_ISA_55_test_30_01.pkl').reset_index(drop=True)
# data_train_2 = pd.read_pickle('database/data_DIA_ISA_55_train_30_01.pkl').reset_index(drop=True)
# data_ori = pd.read_csv('database/data_train.csv').reset_index(drop=True)
# data_ori['Sequence']=data_ori['sequence']
# data_ori['Retention time']=data_ori['irt']
# data_train = pd.concat([data_train_2,data_train_1]).reset_index(drop=True)
# data_align = align(data_train, data_ori)
#
# data_align.to_pickle('database/data_ISA_dual_align.pkl')
df_ori = pd.read_csv('database/data_train.csv')
df_ori['Sequence']=df_ori['sequence']
df_ori['Retention time']=df_ori['irt']
df_diann = pd.read_csv('database/CIT_BASE_UP000584719_546.csv')
df_ISA = pd.read_pickle('database/data_ISA_dual_align.pkl')
df_diann_aligned = align(df_diann, df_ori)
df_value_list, df_sub_value_list = compare_include_df(df_diann_aligned, df_ISA, True)