├── .gitattributes ├── README.md ├── SHAP_nonstd.ipynb ├── SHAP_nonstd_excPTEAI.ipynb ├── SHAP_std.ipynb ├── dataset ├── input_noPTEAI.csv ├── input_withPTEAI.csv ├── output_noPTEAI.csv ├── output_withPTEAI.csv ├── predict_noPTEAI.csv └── predict_withPTEAI.csv ├── images ├── 14-10mM_TBAI_100C_red_edited_2.png └── RG_cappingMaterials_1.png └── requirements.txt /.gitattributes: -------------------------------------------------------------------------------- 1 | # Auto detect text files and perform LF normalization 2 | * text=auto 3 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | **This documentation is prepared as the workflow to accompany the following study:** 2 | 3 | "How machine learning can help select capping layers to suppress perovskite degradation" 4 | 5 | Noor Titan Putri Hartono (1), Janak Thapa (1), Armi Tiihonen (1), Felipe Oviedo (1), Clio Batali (1), Jason J. Yoo (1), Zhe Liu (1), Ruipeng Li (2), David Fuertes Marrón (1,3), Moungi G. Bawendi(1), Tonio Buonassisi (1), Shijing Sun (1) 6 | 7 | Affiliations: 8 | 1. Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139 9 | 2. National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973 10 | 3. Instituto de Energía Solar-ETSIT, Universidad Politécnica de Madrid, 28040, Madrid, Spain 11 | 12 | # Installation 13 | 14 | To run the Jupyter Notebook, please install the following: 15 | 1. Anaconda (https://www.anaconda.com/distribution/), which already consists of Jupyter Notebook, NumPy, pandas, seaborn, matplotlib, SciPy, scikit-learn. 16 | 2. Jupyter Notebook (https://jupyter.org/install.html) 17 | 18 | There are several packages and/or libraries that need to be installed to run the notebook: 19 | 1. Pandas (https://pandas.pydata.org/pandas-docs/stable/getting_started/install.html) 20 | 2. NumPy (https://docs.scipy.org/doc/numpy/user/install.html) 21 | 3. Seaborn (https://seaborn.pydata.org/installing.html) 22 | 4. Matplotlib (https://matplotlib.org/users/installing.html) 23 | 5. SciPy (https://www.scipy.org/install.html) 24 | 6. Scikit-learn (https://scikit-learn.org/stable/install.html) 25 | 7. SHAP (https://github.com/slundberg/shap) 26 | 27 | OR clone the following repository: 28 | pip install -r requirements.txt 29 | 30 | # Datasets 31 | 32 | There are several datasets we need: 33 | 1. The ML input (*X*), which consists of the processing conditions and the molecular properties from the PubChem 2019 database (Kim, S. *et al*. PubChem 2019 update: improved access to chemical data. *Nucleic Acids Res.* **47**, D1102–D1109 (2019)). One dataset includes phenyltriethylammonium iodide (PTEAI), while another one excludes PTEAI. PTEAI is the most stable capping layer in our study. 34 | 2. The ML output (*y*), which consists of the degradation parameters: red degradation onset, along with red degradation slope, green degradation onset, and greeen degradation slope. For this study, we focus on red degradation onset, but it is possible to try the other parameters, such as slope. As the films degrade, the color changes from black perovskite phase to yellow lead (II) iodide phase, therefore, the red and green (RG) values from the RGB values of the images increase. The degradation parameters are hence extracted by going through each sample, and fitting a line that goes through the most significant change of the RG values. The ML output dataset consists of the parameters from this line fitting. 35 | 3. The molecule prediction dataset, which consists of the PubChem 2019 database values for the molecules that we would like to predict, using the trained ML models. To add more capping layer materials to predict, you can add the PubChem 2019 values of the composition to the .csv file. 36 | 37 | # ML algorithms 38 | 39 | There are 6 ML algorithms trained, which are available on scikit-learn: 40 | 1. Linear regression 41 | 2. K-nearest neighbors regression 42 | 3. Random forest regression 43 | 4. Gradient boosting with decision trees regression 44 | 5. Support vector machine regression 45 | 6. Multi-layer perceptron regression (MLP, neural network/ NN) 46 | 47 | We evaluate the algorithms using a 5-fold cross-validation RMSE. 48 | 49 | # Workflow 50 | 51 | There are 3 Jupyter notebook files: the normalized input (SHAP_std.ipynb), the non-normalized input (SHAP_nonstd.ipynb), and the non-normalized input and excluding PTEAI (SHAP_nonstd_excPTEAI.ipynb). The workflow is the following: 52 | 1. We start by loading the data, both the input (*X*) and the output (*y*). 53 | 2. We split the train and test data in 80% : 20% ratio (using scikit-learn). 54 | 3. For the normalized input, we pre-process the data (using scikit-learn). 55 | 4. We use GridSearchCV to find the optimum parameters for each algorithm, and train the model based on that (using scikit-learn). 56 | 5. We compare the cross-validated RMSE of various models. 57 | 6. We run SHAP for trained model, to look at how the processing conditions and the molecular properties contribute to the result. We can also look at the most important contributors, which govern the stability result. 58 | 7. After the models are trained, we can load the dataset that consists of the input (*X*) for the molecules we want to predict. Then, we can predict what the degradation onset for these molecules be. 59 | 60 | # Authors 61 | The ML workflow for capping layer study 62 | *ver 4, 2020/04/09* 63 | 64 | Titan Hartono (MIT), with the help from Felipe Oviedo (MIT), Armi Tiihonen (MIT), Siyu Isaac P. Tian (SMART), Zekun Danny Ren (SMART) -------------------------------------------------------------------------------- /dataset/input_noPTEAI.csv: -------------------------------------------------------------------------------- 1 | Concentration (mM),Annealing T,Molecular Weight,# C atom,# H atom,# Br atom,# I atom,# N atom,# H-bond Donor,# Rotatable Bond,Top. Polar Surface Area,# Heavy Atom,Complexity,Partition Coeff. 2 | 5,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1 3 | 10,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1 4 | 15,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1 5 | 5,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 6 | 10,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 7 | 15,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 8 | 5,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 9 | 10,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 10 | 15,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 11 | 5,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 12 | 10,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 13 | 15,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 14 | 5,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 15 | 10,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 16 | 15,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 17 | 5,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 18 | 10,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 19 | 15,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 20 | 5,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 21 | 10,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 22 | 15,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 23 | 5,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 24 | 10,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 25 | 15,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 26 | 5,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 27 | 10,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 28 | 15,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 29 | 5,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 30 | 10,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 31 | 15,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 32 | 5,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 33 | 10,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 34 | 15,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 35 | 5,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 36 | 10,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 37 | 15,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 38 | 5,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 39 | 10,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 40 | 15,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 41 | 10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 42 | 5,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 43 | 10,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 44 | 15,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 45 | 5,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 46 | 10,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 47 | 15,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 48 | 5,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 49 | 10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 50 | 15,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 51 | 5,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 52 | 10,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 53 | 15,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 54 | 10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 55 | 5,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 56 | 10,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 57 | 15,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 58 | 5,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 59 | 10,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 60 | 15,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 61 | 5,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 62 | 10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 63 | 15,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 64 | 5,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 65 | 10,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 66 | 15,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 67 | 10,100,171.969,1,5,0,1,2,2,0,51.6,4,7.5,-0.8 68 | 10,100,186.984,1,6,0,1,3,3,0,77.6,5,18.8,-1.3 69 | 10,100,195.991,3,5,0,1,2,2,0,28.7,6,28.1,0.2 70 | 10,100,187.024,3,10,0,1,1,2,0,26,5,10.8,0.1 71 | 5,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1 72 | 10,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1 73 | 15,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1 74 | 5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 75 | 10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 76 | 15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 77 | 5,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 78 | 10,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 79 | 15,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 80 | 5,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 81 | 10,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 82 | 15,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 83 | 5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 84 | 10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 85 | 15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 86 | 5,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 87 | 10,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 88 | 15,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 89 | 5,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 90 | 5,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 91 | 5,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 92 | 5,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 93 | 10,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 94 | 10,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 95 | 10,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 96 | 10,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 97 | 15,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 98 | 15,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 99 | 15,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 100 | 15,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 101 | 5,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9 102 | 10,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9 103 | 15,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9 104 | 5,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9 105 | 10,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9 106 | 15,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9 107 | 5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 108 | 10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 109 | 15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 110 | 5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 111 | 10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 112 | 15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 113 | 5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 114 | 10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 115 | 15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 116 | 5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 117 | 10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 118 | 15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 119 | 5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 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10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 140 | 15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 141 | 5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 142 | 10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 143 | 15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 144 | 10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3 145 | 5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 146 | 10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 147 | 15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 148 | 5,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3 149 | 10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3 150 | 15,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3 151 | 5,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3 152 | 10,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3 153 | 15,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3 154 | 5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 155 | 10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 156 | 15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 157 | 5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 158 | 10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 159 | 15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 160 | 5,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 161 | 10,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 162 | 15,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 163 | 5,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 164 | 10,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 165 | 15,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 166 | 5,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 167 | 10,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 168 | 15,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 169 | 5,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 170 | 10,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 171 | 15,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 172 | 5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 173 | 10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 174 | 15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 175 | 5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 176 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 177 | 15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 178 | 5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 179 | 10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 180 | 15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 181 | 5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 182 | 10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 183 | 15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 184 | 5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 185 | 5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 186 | 10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 187 | 15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 188 | 5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 189 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 190 | 15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 191 | 5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 192 | 10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 193 | 15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 194 | 5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 195 | 10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 196 | 15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 197 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 198 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 199 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 200 | -------------------------------------------------------------------------------- /dataset/input_withPTEAI.csv: -------------------------------------------------------------------------------- 1 | Concentration (mM),Annealing T,Molecular Weight,# C atom,# H atom,# Br atom,# I atom,# N atom,# H-bond Donor,# Rotatable Bond,Top. Polar Surface Area,# Heavy Atom,Complexity,Partition Coeff. 2 | 5,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1 3 | 10,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1 4 | 15,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1 5 | 5,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 6 | 10,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 7 | 15,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 8 | 5,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 9 | 10,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 10 | 15,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 11 | 5,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 12 | 10,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 13 | 15,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 14 | 5,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 15 | 10,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 16 | 15,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1 17 | 5,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 18 | 10,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 19 | 15,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 20 | 5,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 21 | 10,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 22 | 15,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 23 | 5,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 24 | 10,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 25 | 15,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 26 | 5,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 27 | 10,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 28 | 15,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3 29 | 5,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 30 | 10,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 31 | 15,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 32 | 5,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 33 | 10,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 34 | 15,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 35 | 5,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 36 | 10,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 37 | 15,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 38 | 5,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 39 | 10,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 40 | 15,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3 41 | 10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 42 | 5,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 43 | 10,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 44 | 15,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 45 | 5,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 46 | 10,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 47 | 15,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 48 | 5,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 49 | 10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 50 | 15,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 51 | 5,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 52 | 10,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 53 | 15,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2 54 | 10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 55 | 5,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 56 | 10,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 57 | 15,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 58 | 5,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 59 | 10,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 60 | 15,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 61 | 5,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 62 | 10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 63 | 15,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 64 | 5,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 65 | 10,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 66 | 15,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3 67 | 10,100,171.969,1,5,0,1,2,2,0,51.6,4,7.5,-0.8 68 | 10,100,186.984,1,6,0,1,3,3,0,77.6,5,18.8,-1.3 69 | 10,100,195.991,3,5,0,1,2,2,0,28.7,6,28.1,0.2 70 | 10,100,187.024,3,10,0,1,1,2,0,26,5,10.8,0.1 71 | 5,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1 72 | 10,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1 73 | 15,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1 74 | 5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 75 | 10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 76 | 15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 77 | 5,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 78 | 10,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 79 | 15,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 80 | 5,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 81 | 10,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 82 | 15,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 83 | 5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 84 | 10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 85 | 15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 86 | 5,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 87 | 10,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 88 | 15,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1 89 | 5,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 90 | 5,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 91 | 5,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 92 | 5,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 93 | 10,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 94 | 10,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 95 | 10,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 96 | 10,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 97 | 15,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 98 | 15,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 99 | 15,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 100 | 15,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4 101 | 5,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9 102 | 10,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9 103 | 15,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9 104 | 5,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9 105 | 10,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9 106 | 15,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9 107 | 5,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9 108 | 10,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9 109 | 15,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9 110 | 5,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 111 | 10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 112 | 15,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 113 | 5,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 114 | 10,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 115 | 15,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 116 | 5,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9 117 | 10,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9 118 | 15,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9 119 | 5,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9 120 | 10,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9 121 | 15,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9 122 | 5,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 123 | 10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 124 | 15,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 125 | 5,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 126 | 10,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 127 | 15,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 128 | 5,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9 129 | 10,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9 130 | 15,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9 131 | 10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 132 | 10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 133 | 10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9 134 | 5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 135 | 10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 136 | 15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 137 | 5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 138 | 10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 139 | 15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 140 | 5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 141 | 10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 142 | 15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 143 | 5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 144 | 10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 145 | 15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 146 | 5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 147 | 5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 148 | 5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 149 | 5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 150 | 10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 151 | 10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 152 | 10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 153 | 10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 154 | 15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3 155 | 15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3 156 | 15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3 157 | 15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3 158 | 10,100,210.051,4,12,0,1,1,1,0,27.6,6,25.1,0.3 159 | 5,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3 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10,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3 180 | 15,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3 181 | 5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 182 | 10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 183 | 15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3 184 | 5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 185 | 10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 186 | 15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3 187 | 5,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 188 | 10,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 189 | 15,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 190 | 5,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 191 | 10,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 192 | 15,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 193 | 5,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 194 | 10,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 195 | 15,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 196 | 5,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 197 | 10,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 198 | 15,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9 199 | 5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 200 | 10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 201 | 15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 202 | 5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 203 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 204 | 15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 205 | 5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 206 | 10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 207 | 15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 208 | 5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 209 | 10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 210 | 15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 211 | 5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 212 | 5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 213 | 10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 214 | 15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 215 | 5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 216 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 217 | 15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 218 | 5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 219 | 10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 220 | 15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 221 | 5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 222 | 10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 223 | 15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 224 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 225 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 226 | 10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9 227 | -------------------------------------------------------------------------------- /dataset/output_noPTEAI.csv: -------------------------------------------------------------------------------- 1 | compound,concentration_mM,annealing_T,molecular_weight,C,H,Br,I,N,Hbond_donor,rotatable_bond,topPolar_area,heavy_atom,complexity,xlogP,param1_r,param2_r,xinterp_r,max_x_r,param1_g,param2_g,xinterp_g,max_x_g,date 2 | BzABr,5,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1,1.488,-12.0704,8.1118,175.05,1.5468,-6.8205,4.4095,170.05,20190530 3 | BzABr,10,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1,1.365,-111.6,81.7582,200.0667,1.4775,-119.0275,80.5601,210.0667,20190530 4 | BzABr,15,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1,1.444,-189.5344,131.2565,225.0667,1.3555,-169.573,125.1,235.0833,20190530 5 | BzAI,5,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.7745,-177.18,99.843,168.13,1.5573,-150.88,96.886,174.13,20190805 6 | BzAI,10,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.1408,-180.97,158.64,255.18,1.0683,-167.87,157.13,252.18,20190805 7 | BzAI,15,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.93657,-89.237,95.281,204.15,1.0985,-111.72,101.7,210.15,20190805 8 | BzAI,5,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.48589,-41.542,85.498,270.2,0.53417,-42.85,80.218,279.2,20190805 9 | BzAI,10,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.0378,-108.32,104.37,225.17,1.1274,-125.54,111.35,225.17,20190805 10 | BzAI,15,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.1746,-76.584,65.202,159.12,1.5144,-105.85,69.898,156.12,20190805 11 | BzAI,5,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.67747,-80.804,119.27,249.18,0.93422,-125.14,133.96,246.18,20190805 12 | BzAI,10,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.7243,-34.968,48.277,216.17,0.91896,-49.992,54.4,219.17,20190805 13 | BzAI,15,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.3309,-127.84,96.055,183.13,1.5658,-156.49,99.945,180.13,20190805 14 | BzAI,5,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.72091,-36.264,50.303,180.13,0.72372,-32.413,44.787,171.13,20190805 15 | BzAI,10,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.73034,-3.3581,4.598,129.1,0.87319,-10.076,11.539,117.08,20190805 16 | BzAI,15,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.3209,-64.496,48.827,144.12,1.0967,-41.604,37.936,132.1,20190805 17 | DABr,5,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,3.1,-383.09,123.58,171.15,5.6306,-724.64,128.7,168.15,20190709 18 | DABr,10,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.666,-170.7,102.46,153.13,1.898,-188.27,99.194,156.13,20190709 19 | DABr,15,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.3408,-282.94,120.87,165.15,2.4673,-318.37,129.03,165.15,20190709 20 | DABr,5,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,0.49558,-12.864,25.958,174.15,0.45867,-8.801,19.188,174.15,20190709 21 | DABr,10,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,0.94898,-71.283,75.115,165.15,1.4551,-134.26,92.266,162.15,20190709 22 | DABr,15,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,0.82245,-60.35,73.378,180.17,0.49347,-23.44,47.501,177.17,20190709 23 | DABr,5,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.4551,-177.99,122.32,192.17,1.7082,-209.48,122.63,192.17,20190709 24 | DABr,10,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.1194,-209.58,98.889,165.15,2.0561,-204.56,99.486,159.15,20190709 25 | DABr,15,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.5184,-155.47,102.39,162.15,1.2179,-111.13,91.253,162.15,20190709 26 | DABr,5,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.8558,-278.21,149.91,225.2,1.7398,-252.22,144.97,225.2,20190709 27 | DABr,10,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.5095,-253.64,101.07,147.13,2.4041,-237.24,98.684,144.13,20190709 28 | DABr,15,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.1088,-219.46,104.07,165.15,2.5939,-279.88,107.9,162.15,20190709 29 | DAI,5,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.8821,-205.48,109.18,186.15,1.6702,-177.51,106.28,186.15,20190620 30 | DAI,10,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.0187,-223.67,110.8,174.15,2.5433,-299.56,117.79,174.15,20190620 31 | DAI,15,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.4666,-157.04,107.08,180.15,1.4746,-158.41,107.43,180.15,20190620 32 | DAI,5,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.2586,-266.13,117.83,186.15,2.5728,-314.26,122.15,189.17,20190620 33 | DAI,10,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.2301,-282.67,126.75,180.15,3.1,-423.18,136.51,177.15,20190620 34 | DAI,15,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.6564,-222.06,134.06,204.17,1.724,-232.56,134.9,207.17,20190620 35 | DAI,5,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.5148,-311.86,124.01,168.15,2.8469,-365.16,128.26,171.15,20190620 36 | DAI,10,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.2301,-261.13,117.09,174.15,2.1589,-252.14,116.79,171.15,20190620 37 | DAI,15,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.1151,-145.11,130.14,207.17,1.0676,-138.38,129.62,210.18,20190620 38 | DAI,5,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.5026,-184.68,122.91,189.17,1.4235,-174.16,122.35,186.15,20190620 39 | DAI,10,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.4321,-177.83,124.17,198.17,1.4867,-189.69,127.59,198.17,20190620 40 | DAI,15,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.314,-184.8,140.64,225.18,1.2495,-172.58,138.12,225.18,20190620 41 | DMAI,10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.9523,-76.4095,80.238,220.0833,0.8595,-61.0384,71.0162,215.0833,20190530 42 | DMAI,5,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.4737,-204.27,138.61,258.18,1.5011,-200,133.24,249.18,20190911 43 | DMAI,10,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.0353,-85.217,82.316,198.15,1.1388,-91.399,80.261,201.15,20190911 44 | DMAI,15,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.0832,-77.299,71.36,183.13,1.1696,-80.319,68.675,186.13,20190911 45 | DMAI,5,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.44119,-40.763,92.392,270.2,0.58271,-61.857,106.16,276.2,20190911 46 | DMAI,10,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.42177,-46.283,109.74,348.27,0.42388,-40.128,94.67,351.27,20190911 47 | DMAI,15,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.89316,-61.032,68.332,195.13,0.94898,-60.569,63.825,198.15,20190911 48 | DMAI,5,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.5138,-186.23,123.02,261.18,1.9612,-249.31,127.12,243.17,20190911 49 | DMAI,10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.61288,-54.747,89.327,237.17,0.87455,-93.727,107.17,240.17,20190911 50 | DMAI,15,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.1934,-107.9,90.411,189.13,1.1975,-103.77,86.653,192.13,20190911 51 | DMAI,5,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.51968,-48.73,93.769,276.2,0.54141,-50.889,93.994,261.18,20190911 52 | DMAI,10,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.94898,-88.557,93.318,261.18,0.97774,-90.187,92.24,222.17,20190911 53 | DMAI,15,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.56606,-27.171,48.001,219.15,0.62335,-26.908,43.167,222.17,20190911 54 | EAI,10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.0535,-105.4779,100.1214,245.0833,0.9773,-91.1377,93.2514,235.0833,20190530 55 | EAI,5,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.5895,-226.74,142.64,255.12,1.6238,-233.52,143.81,250.12,20190904 56 | EAI,10,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.4839,-194.37,130.99,230.1,1.6219,-217.31,133.98,220.1,20190904 57 | EAI,15,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.99024,-123.92,125.14,225.1,1.0122,-126.17,124.64,225.1,20190904 58 | EAI,5,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,2.3359,-317.31,135.84,230.1,2.5216,-346.22,137.3,225.1,20190904 59 | EAI,10,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.9727,-104.34,107.27,295.13,1.2727,-142.49,111.95,285.13,20190904 60 | EAI,15,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.4099,-174.65,123.87,230.1,1.3817,-167.48,121.21,220.1,20190904 61 | EAI,5,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.666,-223.04,133.88,280.13,1.7329,-230.14,132.81,285.13,20190904 62 | EAI,10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.2099,-226.95,187.57,310.13,1.2906,-243.67,188.8,295.13,20190904 63 | EAI,15,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.22518,-6.0187,26.728,390.17,0.2243,-3.8265,17.06,400.18,20190904 64 | EAI,5,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,2.1763,-262.55,120.64,240.12,1.9179,-222.7,116.11,245.12,20190904 65 | EAI,10,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.3397,-265.52,198.19,330.15,1.2292,-235.06,191.24,335.15,20190904 66 | EAI,15,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.97609,-231.06,236.72,375.17,1.0439,-250.31,239.79,375.17,20190904 67 | FAI,10,100,171.969,1,5,0,1,2,2,0,51.6,4,7.5,-0.8,0.5182,-72.7685,140.4345,375.1333,0.5124,-67.1492,131.0485,375.1333,20190530 68 | GI,10,100,186.984,1,6,0,1,3,3,0,77.6,5,18.8,-1.3,0.704,-11.7929,16.7507,195.0667,0.6678,-5.1238,7.6733,200.0667,20190530 69 | IDI,10,100,195.991,3,5,0,1,2,2,0,28.7,6,28.1,0.2,0.84,-23.7868,28.3169,200.0667,0.7592,-12.2479,16.1323,200.0667,20190530 70 | iPAI,10,100,187.024,3,10,0,1,1,2,0,26,5,10.8,0.1,0.3389,-18.0672,53.3131,295.1,0.3566,-15.7472,44.1574,295.1,20190530 71 | OABr,5,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1,1.0369,-32.7454,31.5807,185.05,1.2262,-38.2066,31.1598,185.05,20190530 72 | OABr,10,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1,1.0148,-143.2735,141.184,250.0833,1.0783,-149.1295,138.2963,250.0833,20190530 73 | OABr,15,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1,0.7843,-51.7933,66.0385,225.0667,0.8436,-54.1928,64.2407,215.0667,20190530 74 | OAI,5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.7863,-95.2786,121.1682,285.1,0.859,-101.3659,118.0045,290.1,20190530 75 | OAI,10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.8527,-76.4553,89.6661,250.0833,0.88,-69.938,79.475,250.0833,20190530 76 | OAI,15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.4089,-25.7445,62.959,310.1,0.4664,-24.9239,53.4431,305.1,20190530 77 | OAI,5,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.94898,-96.538,101.73,190.08,1.0563,-108.27,102.51,190.08,20190904 78 | OAI,10,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.54227,-97.99,180.7,375.17,0.66808,-125.36,187.64,380.17,20190904 79 | OAI,15,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.43711,-65.299,149.39,335.15,0.54374,-86.199,158.53,330.15,20190904 80 | OAI,5,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,1.3724,-190.4,138.74,245.12,1.4291,-192.2,134.5,235.1,20190904 81 | OAI,10,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.62362,-64.52,103.46,235.1,0.8351,-96.035,115,240.12,20190904 82 | OAI,15,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.55312,-71.57,129.39,335.15,0.57425,-67.481,117.51,335.15,20190904 83 | OAI,5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.48503,-72.607,149.69,320.15,0.51624,-71.781,139.05,325.15,20190904 84 | OAI,10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.56939,-77.733,136.52,305.13,0.60179,-72.072,119.76,310.13,20190904 85 | OAI,15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.59814,-114.39,191.23,375.17,0.63673,-117.41,184.39,365.17,20190904 86 | OAI,5,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.30367,-65.466,215.58,455.2,0.32935,-71.003,215.58,460.2,20190904 87 | OAI,10,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.37959,-82.653,217.74,455.2,0.45021,-102.98,228.74,440.2,20190904 88 | OAI,15,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.40382,-75.996,188.19,405.18,0.57481,-123.62,215.07,405.18,20190904 89 | PEAI,5,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.626122799,-137.0364964,218.8652074,417.333333,0.887007299,-198.7883212,224.1112574,366.3,20191119 90 | PEAI,5,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,1.096574958,-240.9230769,219.7050691,354.283333,1.387532847,-311.7678832,224.6922543,321.266667,20191119 91 | PEAI,5,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.448377316,-102.4312184,228.4487077,432.35,0.639912409,-159.9021898,249.8813706,429.35,20191119 92 | PEAI,5,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.535660252,-62.85069675,117.3331351,315.266667,0.538540146,-52.66423358,97.79072919,300.25,20191119 93 | PEAI,10,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.380145985,-121.0072993,318.3179724,561.45,0.563430657,-191.9702815,340.7167842,558.45,20191119 94 | PEAI,10,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.506861314,-109.5328467,216.1002304,411.333333,0.502335766,-103.4483837,205.9347366,390.316667,20191119 95 | PEAI,10,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.520940795,-105.1727494,201.8900237,438.35,0.614081976,-121.9977541,198.6668861,432.35,20191119 96 | PEAI,10,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.403905109,-90.44343066,223.9224722,465.366667,0.490510949,-109.4452555,223.125,438.35,20191119 97 | PEAI,15,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.51319708,-199.3007299,388.3512545,543.433333,0.662375581,-269.7730591,407.281106,546.433333,20191119 98 | PEAI,15,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.586747064,-170.6429705,290.828844,480.383333,0.63933643,-183.3443928,286.7729481,444.35,20191119 99 | PEAI,15,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.47105046,-136.3338623,289.4251758,531.433333,0.468228592,-126.5543885,270.2833417,519.416667,20191119 100 | PEAI,15,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.33882577,-60.04950809,177.2282792,489.4,1.20379562,-319.7080292,265.5833131,444.35,20191119 101 | PhABr,5,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9,1.252,-125.7552,100.4435,250.0833,1.364,-133.5564,97.9152,255.0833,20190530 102 | PhABr,10,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9,1.5185,-170.6543,112.3835,215.0667,1.5455,-169.432,109.6293,210.0667,20190530 103 | PhABr,15,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9,0.493,-43.2593,87.7471,265.0833,0.4958,-41.1746,83.0551,265.0833,20190530 104 | PhAI,5,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9,2.8529,-54.4645,19.0912,80.0167,3.1132,-52.9214,16.9991,75.0167,20190530 105 | PhAI,10,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9,0.8143,-78.8986,96.893,250.0833,0.9493,-93.2912,98.2788,260.0833,20190530 106 | PhAI,15,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9,0.5025,-20.0077,39.8164,270.0833,0.5433,-19.0016,34.9762,270.0833,20190530 107 | TBABr,5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.33415,-130.55,390.69,921.68,0.36092,-146.4,405.62,2954.1,20190627 108 | TBABr,10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.26279,-82.031,312.15,912.68,0.2569,-75.641,294.44,3044.2,20190627 109 | TBABr,15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.23609,-52.937,224.23,948.72,0.24694,-59.155,239.56,2404.8,20190627 110 | TBABr,5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.34163,-143.7,420.63,861.63,0.38251,-169.48,443.06,3002.2,20190627 111 | TBABr,10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.24115,-80.927,335.58,1071.8,0.23678,-75.992,320.94,2969.2,20190627 112 | TBABr,15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.29086,-100.59,345.83,909.68,0.29239,-101.54,347.28,1110.8,20190627 113 | TBABr,5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.35811,-137.2,383.12,915.68,0.34843,-130.1,373.38,2714,20190627 114 | TBABr,10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.2228,-68.982,309.61,999.75,0.22912,-73.877,322.43,2557.9,20190627 115 | TBABr,15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.25403,-80.608,317.31,930.7,0.26571,-87.988,331.14,2467.8,20190627 116 | TBABr,5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.30126,-104.27,346.12,879.65,0.29694,-100.28,337.7,2626.9,20190627 117 | TBABr,10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.26345,-103.47,392.75,981.73,0.25939,-101.3,390.55,2455.8,20190627 118 | TBABr,15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.26744,-144.78,541.36,1113.8,0.2738,-151.7,554.03,1161.9,20190627 119 | TBABr,5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.441112794,-128.0650048,290.3225806,627.5,0.481122263,-149.292427,310.3003926,693.55,20191119 120 | TBABr,5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.322623896,-108.582597,336.5609259,726.583333,0.3130614,-104.468012,333.6981567,783.633333,20191119 121 | TBABr,5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.322919708,-106.5151872,329.8503762,864.683333,0.331158101,-104.8656784,316.6634854,891.716667,20191119 122 | TBABr,5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.375209025,-147.2334818,392.4038928,804.65,0.362866622,-138.9595222,382.9493088,849.683333,20191119 123 | TBABr,10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.300260235,-105.2046969,350.3783875,906.716667,0.26610219,-87.08321168,327.2547729,921.733333,20191119 124 | TBABr,10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.325839416,-125.7747654,386.0023041,864.683333,0.292652068,-106.2773723,363.1526438,864.683333,20191119 125 | TBABr,10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.307040988,-115.2565974,375.3785385,942.75,0.31589596,-120.7297214,382.1819105,978.783333,20191119 126 | TBABr,10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.330467817,-116.1952555,351.6083853,861.683333,0.321856934,-111.3670073,346.0140063,888.7,20191119 127 | TBABr,15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.258710462,-92.98905109,359.4328976,885.7,0.28690263,-113.5603911,395.8150922,927.75,20191119 128 | TBABr,15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.312448755,-108.6065393,347.5979263,807.65,0.366066504,-139.9172749,382.218185,828.666667,20191119 129 | TBABr,15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.305117172,-123.2512486,403.947269,888.7,0.3506519,-151.1016864,430.9164908,927.75,20191119 130 | TBABr,15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.387185726,-177.0024331,457.1512359,888.7,0.376344526,-172.2823358,457.7782433,906.716667,20191119 131 | tBAI,10,100,210.051,4,12,0,1,1,1,0,27.6,6,25.1,0.3,0.8228,-57.696,70.1258,230.0833,0.845,-53.8895,63.7746,225.0833,20190530 132 | TBAI,5,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.31414,-100.55,320.06,900.67,0.30516,-92.133,301.91,2617.9,20190611 133 | TBAI,10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.41167,-133.99,325.48,810.6,0.45792,-157.13,343.14,822.62,20190611 134 | TBAI,15,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.26465,-109.32,413.09,1041.8,0.27299,-113.77,416.74,1047.8,20190611 135 | TBAI,5,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.31908,-118.47,371.3,900.67,0.32914,-123.34,374.74,2617.9,20190611 136 | TBAI,10,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.32392,-107.12,330.69,948.7,0.34532,-117.94,341.53,2590.8,20190611 137 | TBAI,15,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.281,-116.16,413.38,1041.8,0.29418,-125.7,427.27,2275.6,20190611 138 | TBAI,5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.29686,-108.75,366.32,972.72,0.28882,-101.8,352.47,2617.9,20190611 139 | TBAI,10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.38324,-140.21,365.84,831.62,0.36843,-132.22,358.89,909.67,20190611 140 | TBAI,15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.22718,-78.681,346.34,942.7,0.2324,-81.381,350.17,1960.4,20190611 141 | TBAI,5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.22143,-83.127,375.41,1032.8,0.22329,-83.618,374.48,2617.9,20190611 142 | TBAI,10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.35204,-166.98,474.32,921.68,0.36061,-173.64,481.51,2083.5,20190611 143 | TBAI,15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.32783,-151.43,461.92,906.67,0.32536,-150.59,462.85,951.7,20190611 144 | TBAI,10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.31633,-127.26,402.3,906.67,0.31547,-126.21,400.07,2113.5,20190611 145 | TBAI,5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.535,-152.7917,285.5813,590.2,0.5628,-159.2798,283.0036,770.2667,20190530 146 | TBAI,10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.4246,-128.7888,303.322,740.25,0.4489,-136.9614,305.0782,780.2667,20190530 147 | TBAI,15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.4649,-128.7686,276.9701,715.25,0.5304,-156.2594,294.6007,780.2667,20190530 148 | TBAI,5,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.22565,-84.73,375.5,1068.8,0.20878,-71.523,342.58,2458.8,20190709 149 | TBAI,10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.27959,-98.721,353.09,951.72,0.2684,-92.851,345.94,2446.8,20190709 150 | TBAI,15,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.32849,-123.9,377.19,894.67,0.32423,-118.54,365.6,2152.6,20190709 151 | TBAI,5,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.26036,-85.084,326.79,936.7,0.2734,-94.344,345.08,2437.8,20190709 152 | TBAI,10,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.29524,-95.117,322.17,885.67,0.30578,-100.4,328.34,2362.7,20190709 153 | TBAI,15,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.3875,-145.82,376.3,858.65,0.35371,-123.85,350.15,2209.6,20190709 154 | TBAI,5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.2155,-81.485,378.12,1023.8,0.21329,-79.873,374.47,2455.8,20190709 155 | TBAI,10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.3875,-166.81,430.48,882.67,0.36378,-152.13,418.2,909.68,20190709 156 | TBAI,15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.39936,-183.93,460.57,870.65,0.40912,-189.8,463.92,894.67,20190709 157 | TBAI,5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.30578,-111.12,363.38,843.63,0.27496,-90.651,329.69,2440.8,20190709 158 | TBAI,10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.38381,-183.44,477.95,948.72,0.37684,-179.55,476.45,2197.6,20190709 159 | TBAI,15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.37959,-170.77,449.88,891.67,0.39541,-179.14,453.04,2050.5,20190709 160 | TPABr,5,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.48042,-212,441.27,867.65,0.4458,-186.44,418.21,4320.1,20190627 161 | TPABr,10,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.41289,-165.69,401.3,822.62,0.42047,-169.96,404.21,2810.1,20190627 162 | TPABr,15,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.62277,-261.78,420.35,708.53,0.64056,-270.18,421.79,1759.3,20190627 163 | TPABr,5,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.57514,-196.83,342.22,669.5,0.50865,-159.08,312.75,1098.8,20190627 164 | TPABr,10,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.45551,-162.81,357.43,717.53,0.46645,-167.26,358.57,2467.8,20190627 165 | TPABr,15,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.43934,-137.6,313.19,741.55,0.45951,-145.78,317.25,2602.9,20190627 166 | TPABr,5,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.36234,-127.3,351.33,864.65,0.34421,-114.56,332.81,3542.6,20190627 167 | TPABr,10,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.35587,-126.85,356.45,837.63,0.35935,-127.03,353.5,2491.8,20190627 168 | TPABr,15,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.55673,-253.78,455.83,741.55,0.61156,-284.4,465.04,2287.7,20190627 169 | TPABr,5,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.37446,-114.23,305.06,726.53,0.39646,-124.98,315.24,2581.9,20190627 170 | TPABr,10,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.33051,-126.55,382.89,789.58,0.3456,-134.63,389.56,3446.5,20190627 171 | TPABr,15,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.36234,-129.01,356.05,777.58,0.3875,-142.1,366.71,2173.6,20190627 172 | TPAI,5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.58248,-129.73,222.73,648.48,0.53857,-107.61,199.8,2.60E+03,20190611 173 | TPAI,10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.48909,-184.09,376.38,831.62,0.52194,-199.8,382.8,2.21E+03,20190611 174 | TPAI,15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.40925,-177.01,432.53,846.63,0.45259,-202.31,447,2617.9,20190611 175 | TPAI,5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.53776,-159.8,297.17,669.5,0.50783,-143.81,283.18,834.62,20190611 176 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.27819,-99.75,358.56,867.65,0.3457,-138.95,401.94,2185.6,20190611 177 | TPAI,15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.35126,-146.09,415.89,891.67,0.39767,-172.88,434.72,2617.9,20190611 178 | TPAI,5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.5231,-131.17,250.76,723.53,0.50354,-121.2,240.7,2647.9,20190611 179 | TPAI,10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.41009,-126.51,308.48,777.58,0.39224,-117.43,299.39,2590.8,20190611 180 | TPAI,15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.28748,-82.077,285.5,831.62,0.31138,-93.781,301.17,2617.9,20190611 181 | TPAI,5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.53408,-159.94,299.46,663.5,0.5024,-148.3,295.19,1011.8,20190611 182 | TPAI,10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.37316,-124.78,334.39,831.62,0.37393,-126.09,337.22,1777.3,20190611 183 | TPAI,15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.33051,-111.64,337.79,831.62,0.39224,-150.38,383.38,1780.3,20190611 184 | TPAI,5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.31633,-55.685,176.04,696.52,0.27792,-42.802,154.01,720.53,20190611 185 | TPAI,5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.47831,-202.24,422.81,786.58,0.4802,-202.3,421.27,855.63,20190805 186 | TPAI,10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.42414,-172.97,407.81,900.67,0.51447,-223.28,434,894.65,20190805 187 | TPAI,15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.28123,-110.43,392.65,945.7,0.313,-128.17,409.5,1047.8,20190805 188 | TPAI,5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.5885,-236.57,401.99,777.57,0.55358,-216.24,390.63,789.58,20190805 189 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.42742,-180.76,422.9,900.67,0.40791,-169.12,414.59,990.73,20190805 190 | TPAI,15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.37347,-161.75,433.1,912.67,0.33366,-137.61,412.44,1035.8,20190805 191 | TPAI,5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.62449,-238.42,381.79,765.57,0.56755,-207.25,365.17,903.67,20190805 192 | TPAI,10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.31767,-118.13,371.86,945.7,0.34036,-130.01,381.99,1044.8,20190805 193 | TPAI,15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.24456,-92.435,377.97,903.67,0.28203,-120.79,428.3,1696.2,20190805 194 | TPAI,5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.55937,-197.26,352.65,729.53,0.55712,-194.74,349.55,858.63,20190805 195 | TPAI,10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.37265,-166.72,447.37,870.63,0.38265,-174.62,456.33,1708.2,20190805 196 | TPAI,15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.28361,-114.63,404.19,795.58,0.38533,-185.96,482.59,1441,20190805 197 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.55084,-178.41,323.89,597.43,0.57334,-190.42,332.13,597.43,20190921 198 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.35891,-110.28,307.26,597.43,0.33976,-101.38,298.4,597.43,20190921 199 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.62633,-221.28,353.3,597.43,0.58613,-197.95,337.72,597.43,20190921 200 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.97007,-17.663,18.208,120.1,1.0755,-22.595,21.008,114.08,20190611 201 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.86463,-27.065,31.303,147.12,0.95761,-33.763,35.258,141.12,20190611 202 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.56939,-46.356,81.413,351.3,0.74458,-69.433,93.25,345.3,20190620 203 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.55479,-80.315,144.77,345.3,0.5024,-62.305,124.01,342.3,20190620 204 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.86,-193.73,104.16,213.18,1.9497,-207.65,106.5,195.17,20190620 205 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.3421,-105.47,78.585,168.15,1.2811,-102.28,79.834,171.15,20190620 206 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.6255,-243.48,92.735,183.13,2.8153,-269.42,95.7,5424.9,20190627 207 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.7925,-176.43,98.428,237.18,2.5306,-265.52,104.93,5424.9,20190627 208 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.8469,-296.94,104.3,219.17,2.6843,-275.76,102.73,5382.9,20190627 209 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.2143,-177.84,80.316,168.13,3.2265,-277.26,85.931,5349.8,20190627 210 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.8581,-101.7147,54.7414,140.05,1.8839,-95.2907,50.5814,140.05,20190530 211 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.4877,-113.0453,75.9874,175.05,1.4488,-99.72,68.8294,180.05,20190530 212 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.67,-126.01,75.4551,165.05,1.8793,-143.4,76.3037,175.05,20190530 213 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.6113,-71.4745,116.9157,315.1167,0.6138,-67.3305,109.6912,315.1167,20190530 214 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.96163,-91.356,95.001,297.23,1.3033,-137.14,105.23,291.23,20190709 215 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.1546,-235.88,204.3,330.27,0.92367,-176.76,191.37,324.27,20190709 216 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.0667,-179.81,87.005,198.17,1.9612,-168.8,86.071,204.18,20190709 217 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.41122,-49.745,120.97,336.27,0.62362,-101.83,163.29,339.27,20190709 218 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.2079,-161.05,133.33,222.17,1.0204,-129.67,127.08,216.17,20190805 219 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.6618,-280.91,105.53,195.15,3.1343,-340.44,108.62,192.13,20190805 220 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.0744,-141.39,131.6,228.17,1.1619,-156.31,134.53,234.17,20190805 221 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.75918,-100.8,132.78,275.12,0.77184,-99.22,128.55,285.13,20190904 222 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.3068,-167.19,72.479,165.08,2.6571,-193.29,72.745,155.07,20190904 223 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.98349,-164.12,166.88,285.13,1.1043,-182.74,165.48,275.12,20190904 224 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.325,-198.51,85.383,170.08,2.7114,-236.62,87.27,175.08,20190904 225 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.76973,-94.606,122.91,414.33,1.0755,-141.73,131.78,432.35,20190911 226 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.5773,-45.12,78.158,282.2,0.78151,-73.071,93.499,276.2,20190911 227 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.33115,-32.847,99.188,414.33,0.35982,-35.286,98.066,426.33,20190911 228 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.36425,-27.902,76.601,366.28,0.37134,-23.796,64.081,351.27,20190911 229 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.48887,-55.321,113.16,345.25,0.57334,-65.953,115.03,345.25,20190921 230 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.90944,-194.22,213.56,363.25,0.91248,-188.11,206.16,357.25,20190921 231 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.88967,-210.43,236.53,375.27,0.76291,-172.93,226.68,381.27,20190921 232 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.354270073,-153.2791971,113.1821489,240.2,1.165230086,-127.0111076,109.0008824,237.2,20191120 233 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.68689781,-123.9142336,73.45687025,198.166667,2.050072993,-158.5933264,77.35984375,159.133333,20191119 234 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.696934307,-88.11678832,126.4348555,303.25,0.700554745,-82.27820647,117.4472189,291.233333,20191119 235 | -------------------------------------------------------------------------------- /dataset/output_withPTEAI.csv: -------------------------------------------------------------------------------- 1 | compound,concentration_mM,annealing_T,molecular_weight,C,H,Br,I,N,Hbond_donor,rotatable_bond,topPolar_area,heavy_atom,complexity,xlogP,param1_r,param2_r,xinterp_r,max_x_r,param1_g,param2_g,xinterp_g,max_x_g,date 2 | BzABr,5,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1,1.488,-12.0704,8.1118,175.05,1.5468,-6.8205,4.4095,170.05,20190530 3 | BzABr,10,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1,1.365,-111.6,81.7582,200.0667,1.4775,-119.0275,80.5601,210.0667,20190530 4 | BzABr,15,100,188.068,7,10,1,0,1,1,1,27.6,9,55.4,1.1,1.444,-189.5344,131.2565,225.0667,1.3555,-169.573,125.1,235.0833,20190530 5 | BzAI,5,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.7745,-177.18,99.843,168.13,1.5573,-150.88,96.886,174.13,20190805 6 | BzAI,10,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.1408,-180.97,158.64,255.18,1.0683,-167.87,157.13,252.18,20190805 7 | BzAI,15,50,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.93657,-89.237,95.281,204.15,1.0985,-111.72,101.7,210.15,20190805 8 | BzAI,5,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.48589,-41.542,85.498,270.2,0.53417,-42.85,80.218,279.2,20190805 9 | BzAI,10,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.0378,-108.32,104.37,225.17,1.1274,-125.54,111.35,225.17,20190805 10 | BzAI,15,75,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.1746,-76.584,65.202,159.12,1.5144,-105.85,69.898,156.12,20190805 11 | BzAI,5,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.67747,-80.804,119.27,249.18,0.93422,-125.14,133.96,246.18,20190805 12 | BzAI,10,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.7243,-34.968,48.277,216.17,0.91896,-49.992,54.4,219.17,20190805 13 | BzAI,15,100,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.3309,-127.84,96.055,183.13,1.5658,-156.49,99.945,180.13,20190805 14 | BzAI,5,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.72091,-36.264,50.303,180.13,0.72372,-32.413,44.787,171.13,20190805 15 | BzAI,10,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,0.73034,-3.3581,4.598,129.1,0.87319,-10.076,11.539,117.08,20190805 16 | BzAI,15,125,235.07,7,10,0,1,1,1,1,27.6,9,55.4,1.1,1.3209,-64.496,48.827,144.12,1.0967,-41.604,37.936,132.1,20190805 17 | DABr,5,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,3.1,-383.09,123.58,171.15,5.6306,-724.64,128.7,168.15,20190709 18 | DABr,10,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.666,-170.7,102.46,153.13,1.898,-188.27,99.194,156.13,20190709 19 | DABr,15,50,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.3408,-282.94,120.87,165.15,2.4673,-318.37,129.03,165.15,20190709 20 | DABr,5,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,0.49558,-12.864,25.958,174.15,0.45867,-8.801,19.188,174.15,20190709 21 | DABr,10,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,0.94898,-71.283,75.115,165.15,1.4551,-134.26,92.266,162.15,20190709 22 | DABr,15,75,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,0.82245,-60.35,73.378,180.17,0.49347,-23.44,47.501,177.17,20190709 23 | DABr,5,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.4551,-177.99,122.32,192.17,1.7082,-209.48,122.63,192.17,20190709 24 | DABr,10,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.1194,-209.58,98.889,165.15,2.0561,-204.56,99.486,159.15,20190709 25 | DABr,15,100,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.5184,-155.47,102.39,162.15,1.2179,-111.13,91.253,162.15,20190709 26 | DABr,5,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,1.8558,-278.21,149.91,225.2,1.7398,-252.22,144.97,225.2,20190709 27 | DABr,10,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.5095,-253.64,101.07,147.13,2.4041,-237.24,98.684,144.13,20190709 28 | DABr,15,125,266.26,12,28,1,0,1,1,10,27.6,14,81.2,5.3,2.1088,-219.46,104.07,165.15,2.5939,-279.88,107.9,162.15,20190709 29 | DAI,5,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.8821,-205.48,109.18,186.15,1.6702,-177.51,106.28,186.15,20190620 30 | DAI,10,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.0187,-223.67,110.8,174.15,2.5433,-299.56,117.79,174.15,20190620 31 | DAI,15,50,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.4666,-157.04,107.08,180.15,1.4746,-158.41,107.43,180.15,20190620 32 | DAI,5,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.2586,-266.13,117.83,186.15,2.5728,-314.26,122.15,189.17,20190620 33 | DAI,10,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.2301,-282.67,126.75,180.15,3.1,-423.18,136.51,177.15,20190620 34 | DAI,15,75,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.6564,-222.06,134.06,204.17,1.724,-232.56,134.9,207.17,20190620 35 | DAI,5,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.5148,-311.86,124.01,168.15,2.8469,-365.16,128.26,171.15,20190620 36 | DAI,10,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,2.2301,-261.13,117.09,174.15,2.1589,-252.14,116.79,171.15,20190620 37 | DAI,15,100,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.1151,-145.11,130.14,207.17,1.0676,-138.38,129.62,210.18,20190620 38 | DAI,5,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.5026,-184.68,122.91,189.17,1.4235,-174.16,122.35,186.15,20190620 39 | DAI,10,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.4321,-177.83,124.17,198.17,1.4867,-189.69,127.59,198.17,20190620 40 | DAI,15,125,313.267,12,28,0,1,1,1,10,27.6,14,81.2,5.3,1.314,-184.8,140.64,225.18,1.2495,-172.58,138.12,225.18,20190620 41 | DMAI,10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.9523,-76.4095,80.238,220.0833,0.8595,-61.0384,71.0162,215.0833,20190530 42 | DMAI,5,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.4737,-204.27,138.61,258.18,1.5011,-200,133.24,249.18,20190911 43 | DMAI,10,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.0353,-85.217,82.316,198.15,1.1388,-91.399,80.261,201.15,20190911 44 | DMAI,15,50,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.0832,-77.299,71.36,183.13,1.1696,-80.319,68.675,186.13,20190911 45 | DMAI,5,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.44119,-40.763,92.392,270.2,0.58271,-61.857,106.16,276.2,20190911 46 | DMAI,10,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.42177,-46.283,109.74,348.27,0.42388,-40.128,94.67,351.27,20190911 47 | DMAI,15,75,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.89316,-61.032,68.332,195.13,0.94898,-60.569,63.825,198.15,20190911 48 | DMAI,5,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.5138,-186.23,123.02,261.18,1.9612,-249.31,127.12,243.17,20190911 49 | DMAI,10,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.61288,-54.747,89.327,237.17,0.87455,-93.727,107.17,240.17,20190911 50 | DMAI,15,100,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,1.1934,-107.9,90.411,189.13,1.1975,-103.77,86.653,192.13,20190911 51 | DMAI,5,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.51968,-48.73,93.769,276.2,0.54141,-50.889,93.994,261.18,20190911 52 | DMAI,10,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.94898,-88.557,93.318,261.18,0.97774,-90.187,92.24,222.17,20190911 53 | DMAI,15,125,172.997,2,8,0,1,1,2,0,12,4,2.8,-0.2,0.56606,-27.171,48.001,219.15,0.62335,-26.908,43.167,222.17,20190911 54 | EAI,10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.0535,-105.4779,100.1214,245.0833,0.9773,-91.1377,93.2514,235.0833,20190530 55 | EAI,5,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.5895,-226.74,142.64,255.12,1.6238,-233.52,143.81,250.12,20190904 56 | EAI,10,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.4839,-194.37,130.99,230.1,1.6219,-217.31,133.98,220.1,20190904 57 | EAI,15,50,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.99024,-123.92,125.14,225.1,1.0122,-126.17,124.64,225.1,20190904 58 | EAI,5,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,2.3359,-317.31,135.84,230.1,2.5216,-346.22,137.3,225.1,20190904 59 | EAI,10,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.9727,-104.34,107.27,295.13,1.2727,-142.49,111.95,285.13,20190904 60 | EAI,15,75,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.4099,-174.65,123.87,230.1,1.3817,-167.48,121.21,220.1,20190904 61 | EAI,5,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.666,-223.04,133.88,280.13,1.7329,-230.14,132.81,285.13,20190904 62 | EAI,10,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.2099,-226.95,187.57,310.13,1.2906,-243.67,188.8,295.13,20190904 63 | EAI,15,100,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.22518,-6.0187,26.728,390.17,0.2243,-3.8265,17.06,400.18,20190904 64 | EAI,5,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,2.1763,-262.55,120.64,240.12,1.9179,-222.7,116.11,245.12,20190904 65 | EAI,10,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,1.3397,-265.52,198.19,330.15,1.2292,-235.06,191.24,335.15,20190904 66 | EAI,15,125,172.997,2,8,0,1,1,2,0,26,4,2.8,-0.3,0.97609,-231.06,236.72,375.17,1.0439,-250.31,239.79,375.17,20190904 67 | FAI,10,100,171.969,1,5,0,1,2,2,0,51.6,4,7.5,-0.8,0.5182,-72.7685,140.4345,375.1333,0.5124,-67.1492,131.0485,375.1333,20190530 68 | GI,10,100,186.984,1,6,0,1,3,3,0,77.6,5,18.8,-1.3,0.704,-11.7929,16.7507,195.0667,0.6678,-5.1238,7.6733,200.0667,20190530 69 | IDI,10,100,195.991,3,5,0,1,2,2,0,28.7,6,28.1,0.2,0.84,-23.7868,28.3169,200.0667,0.7592,-12.2479,16.1323,200.0667,20190530 70 | iPAI,10,100,187.024,3,10,0,1,1,2,0,26,5,10.8,0.1,0.3389,-18.0672,53.3131,295.1,0.3566,-15.7472,44.1574,295.1,20190530 71 | OABr,5,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1,1.0369,-32.7454,31.5807,185.05,1.2262,-38.2066,31.1598,185.05,20190530 72 | OABr,10,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1,1.0148,-143.2735,141.184,250.0833,1.0783,-149.1295,138.2963,250.0833,20190530 73 | OABr,15,100,210.159,8,20,1,0,1,1,6,27.6,10,43.8,3.1,0.7843,-51.7933,66.0385,225.0667,0.8436,-54.1928,64.2407,215.0667,20190530 74 | OAI,5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.7863,-95.2786,121.1682,285.1,0.859,-101.3659,118.0045,290.1,20190530 75 | OAI,10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.8527,-76.4553,89.6661,250.0833,0.88,-69.938,79.475,250.0833,20190530 76 | OAI,15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.4089,-25.7445,62.959,310.1,0.4664,-24.9239,53.4431,305.1,20190530 77 | OAI,5,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.94898,-96.538,101.73,190.08,1.0563,-108.27,102.51,190.08,20190904 78 | OAI,10,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.54227,-97.99,180.7,375.17,0.66808,-125.36,187.64,380.17,20190904 79 | OAI,15,50,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.43711,-65.299,149.39,335.15,0.54374,-86.199,158.53,330.15,20190904 80 | OAI,5,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,1.3724,-190.4,138.74,245.12,1.4291,-192.2,134.5,235.1,20190904 81 | OAI,10,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.62362,-64.52,103.46,235.1,0.8351,-96.035,115,240.12,20190904 82 | OAI,15,75,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.55312,-71.57,129.39,335.15,0.57425,-67.481,117.51,335.15,20190904 83 | OAI,5,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.48503,-72.607,149.69,320.15,0.51624,-71.781,139.05,325.15,20190904 84 | OAI,10,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.56939,-77.733,136.52,305.13,0.60179,-72.072,119.76,310.13,20190904 85 | OAI,15,100,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.59814,-114.39,191.23,375.17,0.63673,-117.41,184.39,365.17,20190904 86 | OAI,5,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.30367,-65.466,215.58,455.2,0.32935,-71.003,215.58,460.2,20190904 87 | OAI,10,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.37959,-82.653,217.74,455.2,0.45021,-102.98,228.74,440.2,20190904 88 | OAI,15,125,257.159,8,20,0,1,1,1,6,27.6,10,43.8,3.1,0.40382,-75.996,188.19,405.18,0.57481,-123.62,215.07,405.18,20190904 89 | PEAI,5,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.626122799,-137.0364964,218.8652074,417.333333,0.887007299,-198.7883212,224.1112574,366.3,20191119 90 | PEAI,5,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,1.096574958,-240.9230769,219.7050691,354.283333,1.387532847,-311.7678832,224.6922543,321.266667,20191119 91 | PEAI,5,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.448377316,-102.4312184,228.4487077,432.35,0.639912409,-159.9021898,249.8813706,429.35,20191119 92 | PEAI,5,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.535660252,-62.85069675,117.3331351,315.266667,0.538540146,-52.66423358,97.79072919,300.25,20191119 93 | PEAI,10,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.380145985,-121.0072993,318.3179724,561.45,0.563430657,-191.9702815,340.7167842,558.45,20191119 94 | PEAI,10,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.506861314,-109.5328467,216.1002304,411.333333,0.502335766,-103.4483837,205.9347366,390.316667,20191119 95 | PEAI,10,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.520940795,-105.1727494,201.8900237,438.35,0.614081976,-121.9977541,198.6668861,432.35,20191119 96 | PEAI,10,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.403905109,-90.44343066,223.9224722,465.366667,0.490510949,-109.4452555,223.125,438.35,20191119 97 | PEAI,15,100,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.51319708,-199.3007299,388.3512545,543.433333,0.662375581,-269.7730591,407.281106,546.433333,20191119 98 | PEAI,15,125,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.586747064,-170.6429705,290.828844,480.383333,0.63933643,-183.3443928,286.7729481,444.35,20191119 99 | PEAI,15,50,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.47105046,-136.3338623,289.4251758,531.433333,0.468228592,-126.5543885,270.2833417,519.416667,20191119 100 | PEAI,15,75,249.09,8,12,0,1,1,1,2,27.6,10,65,1.4,0.33882577,-60.04950809,177.2282792,489.4,1.20379562,-319.7080292,265.5833131,444.35,20191119 101 | PhABr,5,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9,1.252,-125.7552,100.4435,250.0833,1.364,-133.5564,97.9152,255.0833,20190530 102 | PhABr,10,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9,1.5185,-170.6543,112.3835,215.0667,1.5455,-169.432,109.6293,210.0667,20190530 103 | PhABr,15,100,174.041,6,8,1,0,1,1,0,27.6,8,46.1,0.9,0.493,-43.2593,87.7471,265.0833,0.4958,-41.1746,83.0551,265.0833,20190530 104 | PhAI,5,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9,2.8529,-54.4645,19.0912,80.0167,3.1132,-52.9214,16.9991,75.0167,20190530 105 | PhAI,10,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9,0.8143,-78.8986,96.893,250.0833,0.9493,-93.2912,98.2788,260.0833,20190530 106 | PhAI,15,100,221.041,6,8,0,1,1,1,0,27.6,8,46.1,0.9,0.5025,-20.0077,39.8164,270.0833,0.5433,-19.0016,34.9762,270.0833,20190530 107 | PTEAI,5,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.33024,-130.05,393.81,702.6,0.40022,-163.42,408.32,696.58,20190620 108 | PTEAI,10,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.29595,-142.45,481.33,858.73,0.37587,-193.77,515.54,870.73,20190620 109 | PTEAI,15,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.27637,-169.7,614.04,1056.9,0.27911,-163.92,587.28,1068.9,20190620 110 | PTEAI,5,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.29893,-124.52,416.56,765.65,0.29438,-117.14,397.94,762.65,20190620 111 | PTEAI,10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.32783,-204.7,624.42,990.83,0.34093,-212.51,623.32,1005.8,20190620 112 | PTEAI,15,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.13707,-30.138,219.87,951.8,0.14356,-26.573,185.09,960.8,20190620 113 | PTEAI,5,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.37959,-158.53,417.63,693.58,0.45415,-197.94,435.84,684.58,20190620 114 | PTEAI,10,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.31633,-156.71,495.39,819.7,0.36694,-186.53,508.34,810.68,20190620 115 | PTEAI,15,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.24501,-124.75,509.15,927.78,0.30659,-167.02,544.77,924.78,20190620 116 | PTEAI,5,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.37347,-135.86,363.79,645.55,0.34994,-120.46,344.24,660.57,20190620 117 | PTEAI,10,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.27415,-86.006,313.72,693.58,0.32054,-106.05,330.84,714.6,20190620 118 | PTEAI,15,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.21212,-86.229,406.5,834.72,0.219,-85.445,390.17,2972.4,20190620 119 | PTEAI,5,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.255,-111.15,435.89,831.75,0.29102,-128.32,440.92,843.75,20190911 120 | PTEAI,10,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.15816,-112.39,710.6,1207.1,0.16607,-115.9,697.89,1207.1,20190911 121 | PTEAI,15,50,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.17961,-110.43,614.86,1171,0.18641,-112.85,605.4,1207.1,20190911 122 | PTEAI,5,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.23938,-96.074,401.34,804.72,0.28941,-119.18,411.8,801.72,20190911 123 | PTEAI,10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.2127,-116.46,547.54,1047.9,0.22242,-119.24,536.13,1068.9,20190911 124 | PTEAI,15,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.23006,-147.16,639.66,1044.9,0.26571,-180.36,678.77,1065.9,20190911 125 | PTEAI,5,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.24141,-96.141,398.25,768.68,0.2621,-104.55,398.9,771.68,20190911 126 | PTEAI,10,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.10687,-64.049,599.34,1207.1,0.11914,-70.82,594.45,1207.1,20190911 127 | PTEAI,15,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.19255,-100.63,522.63,966.87,0.21088,-115.38,547.12,999.88,20190911 128 | PTEAI,5,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.46816,-140.07,299.2,522.43,0.52316,-164.47,314.37,531.45,20190911 129 | PTEAI,10,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.15816,-55.977,353.92,891.8,0.15208,-48.853,321.24,930.83,20190911 130 | PTEAI,15,125,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.12864,-54.851,426.4,1020.9,0.13295,-55.131,414.68,1029.9,20190911 131 | PTEAI,10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.39125,-172.81,441.69,597.43,0.47449,-219.97,463.59,597.43,20190921 132 | PTEAI,10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.44722,-184.21,411.9,597.43,0.54141,-233.3,430.92,597.43,20190921 133 | PTEAI,10,75,305.203,12,20,0,1,1,0,4,0,14,124,2.9,0.4452,-184.91,415.35,597.43,0.46841,-194.55,415.34,597.43,20190921 134 | TBABr,5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.33415,-130.55,390.69,921.68,0.36092,-146.4,405.62,2954.1,20190627 135 | TBABr,10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.26279,-82.031,312.15,912.68,0.2569,-75.641,294.44,3044.2,20190627 136 | TBABr,15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.23609,-52.937,224.23,948.72,0.24694,-59.155,239.56,2404.8,20190627 137 | TBABr,5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.34163,-143.7,420.63,861.63,0.38251,-169.48,443.06,3002.2,20190627 138 | TBABr,10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.24115,-80.927,335.58,1071.8,0.23678,-75.992,320.94,2969.2,20190627 139 | TBABr,15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.29086,-100.59,345.83,909.68,0.29239,-101.54,347.28,1110.8,20190627 140 | TBABr,5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.35811,-137.2,383.12,915.68,0.34843,-130.1,373.38,2714,20190627 141 | TBABr,10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.2228,-68.982,309.61,999.75,0.22912,-73.877,322.43,2557.9,20190627 142 | TBABr,15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.25403,-80.608,317.31,930.7,0.26571,-87.988,331.14,2467.8,20190627 143 | TBABr,5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.30126,-104.27,346.12,879.65,0.29694,-100.28,337.7,2626.9,20190627 144 | TBABr,10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.26345,-103.47,392.75,981.73,0.25939,-101.3,390.55,2455.8,20190627 145 | TBABr,15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.26744,-144.78,541.36,1113.8,0.2738,-151.7,554.03,1161.9,20190627 146 | TBABr,5,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.441112794,-128.0650048,290.3225806,627.5,0.481122263,-149.292427,310.3003926,693.55,20191119 147 | TBABr,5,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.322623896,-108.582597,336.5609259,726.583333,0.3130614,-104.468012,333.6981567,783.633333,20191119 148 | TBABr,5,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.322919708,-106.5151872,329.8503762,864.683333,0.331158101,-104.8656784,316.6634854,891.716667,20191119 149 | TBABr,5,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.375209025,-147.2334818,392.4038928,804.65,0.362866622,-138.9595222,382.9493088,849.683333,20191119 150 | TBABr,10,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.300260235,-105.2046969,350.3783875,906.716667,0.26610219,-87.08321168,327.2547729,921.733333,20191119 151 | TBABr,10,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.325839416,-125.7747654,386.0023041,864.683333,0.292652068,-106.2773723,363.1526438,864.683333,20191119 152 | TBABr,10,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.307040988,-115.2565974,375.3785385,942.75,0.31589596,-120.7297214,382.1819105,978.783333,20191119 153 | TBABr,10,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.330467817,-116.1952555,351.6083853,861.683333,0.321856934,-111.3670073,346.0140063,888.7,20191119 154 | TBABr,15,100,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.258710462,-92.98905109,359.4328976,885.7,0.28690263,-113.5603911,395.8150922,927.75,20191119 155 | TBABr,15,125,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.312448755,-108.6065393,347.5979263,807.65,0.366066504,-139.9172749,382.218185,828.666667,20191119 156 | TBABr,15,50,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.305117172,-123.2512486,403.947269,888.7,0.3506519,-151.1016864,430.9164908,927.75,20191119 157 | TBABr,15,75,322.375,16,36,1,0,1,0,12,0,18,116,5.3,0.387185726,-177.0024331,457.1512359,888.7,0.376344526,-172.2823358,457.7782433,906.716667,20191119 158 | tBAI,10,100,210.051,4,12,0,1,1,1,0,27.6,6,25.1,0.3,0.8228,-57.696,70.1258,230.0833,0.845,-53.8895,63.7746,225.0833,20190530 159 | TBAI,5,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.31414,-100.55,320.06,900.67,0.30516,-92.133,301.91,2617.9,20190611 160 | TBAI,10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.41167,-133.99,325.48,810.6,0.45792,-157.13,343.14,822.62,20190611 161 | TBAI,15,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.26465,-109.32,413.09,1041.8,0.27299,-113.77,416.74,1047.8,20190611 162 | TBAI,5,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.31908,-118.47,371.3,900.67,0.32914,-123.34,374.74,2617.9,20190611 163 | TBAI,10,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.32392,-107.12,330.69,948.7,0.34532,-117.94,341.53,2590.8,20190611 164 | TBAI,15,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.281,-116.16,413.38,1041.8,0.29418,-125.7,427.27,2275.6,20190611 165 | TBAI,5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.29686,-108.75,366.32,972.72,0.28882,-101.8,352.47,2617.9,20190611 166 | TBAI,10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.38324,-140.21,365.84,831.62,0.36843,-132.22,358.89,909.67,20190611 167 | TBAI,15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.22718,-78.681,346.34,942.7,0.2324,-81.381,350.17,1960.4,20190611 168 | TBAI,5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.22143,-83.127,375.41,1032.8,0.22329,-83.618,374.48,2617.9,20190611 169 | TBAI,10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.35204,-166.98,474.32,921.68,0.36061,-173.64,481.51,2083.5,20190611 170 | TBAI,15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.32783,-151.43,461.92,906.67,0.32536,-150.59,462.85,951.7,20190611 171 | TBAI,10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.31633,-127.26,402.3,906.67,0.31547,-126.21,400.07,2113.5,20190611 172 | TBAI,5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.535,-152.7917,285.5813,590.2,0.5628,-159.2798,283.0036,770.2667,20190530 173 | TBAI,10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.4246,-128.7888,303.322,740.25,0.4489,-136.9614,305.0782,780.2667,20190530 174 | TBAI,15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.4649,-128.7686,276.9701,715.25,0.5304,-156.2594,294.6007,780.2667,20190530 175 | TBAI,5,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.22565,-84.73,375.5,1068.8,0.20878,-71.523,342.58,2458.8,20190709 176 | TBAI,10,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.27959,-98.721,353.09,951.72,0.2684,-92.851,345.94,2446.8,20190709 177 | TBAI,15,50,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.32849,-123.9,377.19,894.67,0.32423,-118.54,365.6,2152.6,20190709 178 | TBAI,5,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.26036,-85.084,326.79,936.7,0.2734,-94.344,345.08,2437.8,20190709 179 | TBAI,10,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.29524,-95.117,322.17,885.67,0.30578,-100.4,328.34,2362.7,20190709 180 | TBAI,15,75,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.3875,-145.82,376.3,858.65,0.35371,-123.85,350.15,2209.6,20190709 181 | TBAI,5,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.2155,-81.485,378.12,1023.8,0.21329,-79.873,374.47,2455.8,20190709 182 | TBAI,10,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.3875,-166.81,430.48,882.67,0.36378,-152.13,418.2,909.68,20190709 183 | TBAI,15,100,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.39936,-183.93,460.57,870.65,0.40912,-189.8,463.92,894.67,20190709 184 | TBAI,5,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.30578,-111.12,363.38,843.63,0.27496,-90.651,329.69,2440.8,20190709 185 | TBAI,10,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.38381,-183.44,477.95,948.72,0.37684,-179.55,476.45,2197.6,20190709 186 | TBAI,15,125,369.375,16,36,0,1,1,0,12,0,18,116,5.3,0.37959,-170.77,449.88,891.67,0.39541,-179.14,453.04,2050.5,20190709 187 | TPABr,5,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.48042,-212,441.27,867.65,0.4458,-186.44,418.21,4320.1,20190627 188 | TPABr,10,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.41289,-165.69,401.3,822.62,0.42047,-169.96,404.21,2810.1,20190627 189 | TPABr,15,50,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.62277,-261.78,420.35,708.53,0.64056,-270.18,421.79,1759.3,20190627 190 | TPABr,5,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.57514,-196.83,342.22,669.5,0.50865,-159.08,312.75,1098.8,20190627 191 | TPABr,10,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.45551,-162.81,357.43,717.53,0.46645,-167.26,358.57,2467.8,20190627 192 | TPABr,15,100,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.43934,-137.6,313.19,741.55,0.45951,-145.78,317.25,2602.9,20190627 193 | TPABr,5,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.36234,-127.3,351.33,864.65,0.34421,-114.56,332.81,3542.6,20190627 194 | TPABr,10,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.35587,-126.85,356.45,837.63,0.35935,-127.03,353.5,2491.8,20190627 195 | TPABr,15,75,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.55673,-253.78,455.83,741.55,0.61156,-284.4,465.04,2287.7,20190627 196 | TPABr,5,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.37446,-114.23,305.06,726.53,0.39646,-124.98,315.24,2581.9,20190627 197 | TPABr,10,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.33051,-126.55,382.89,789.58,0.3456,-134.63,389.56,3446.5,20190627 198 | TPABr,15,125,266.267,12,28,1,0,1,0,8,0,14,80.2,3.9,0.36234,-129.01,356.05,777.58,0.3875,-142.1,366.71,2173.6,20190627 199 | TPAI,5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.58248,-129.73,222.73,648.48,0.53857,-107.61,199.8,2.60E+03,20190611 200 | TPAI,10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.48909,-184.09,376.38,831.62,0.52194,-199.8,382.8,2.21E+03,20190611 201 | TPAI,15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.40925,-177.01,432.53,846.63,0.45259,-202.31,447,2617.9,20190611 202 | TPAI,5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.53776,-159.8,297.17,669.5,0.50783,-143.81,283.18,834.62,20190611 203 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.27819,-99.75,358.56,867.65,0.3457,-138.95,401.94,2185.6,20190611 204 | TPAI,15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.35126,-146.09,415.89,891.67,0.39767,-172.88,434.72,2617.9,20190611 205 | TPAI,5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.5231,-131.17,250.76,723.53,0.50354,-121.2,240.7,2647.9,20190611 206 | TPAI,10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.41009,-126.51,308.48,777.58,0.39224,-117.43,299.39,2590.8,20190611 207 | TPAI,15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.28748,-82.077,285.5,831.62,0.31138,-93.781,301.17,2617.9,20190611 208 | TPAI,5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.53408,-159.94,299.46,663.5,0.5024,-148.3,295.19,1011.8,20190611 209 | TPAI,10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.37316,-124.78,334.39,831.62,0.37393,-126.09,337.22,1777.3,20190611 210 | TPAI,15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.33051,-111.64,337.79,831.62,0.39224,-150.38,383.38,1780.3,20190611 211 | TPAI,5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.31633,-55.685,176.04,696.52,0.27792,-42.802,154.01,720.53,20190611 212 | TPAI,5,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.47831,-202.24,422.81,786.58,0.4802,-202.3,421.27,855.63,20190805 213 | TPAI,10,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.42414,-172.97,407.81,900.67,0.51447,-223.28,434,894.65,20190805 214 | TPAI,15,50,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.28123,-110.43,392.65,945.7,0.313,-128.17,409.5,1047.8,20190805 215 | TPAI,5,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.5885,-236.57,401.99,777.57,0.55358,-216.24,390.63,789.58,20190805 216 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.42742,-180.76,422.9,900.67,0.40791,-169.12,414.59,990.73,20190805 217 | TPAI,15,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.37347,-161.75,433.1,912.67,0.33366,-137.61,412.44,1035.8,20190805 218 | TPAI,5,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.62449,-238.42,381.79,765.57,0.56755,-207.25,365.17,903.67,20190805 219 | TPAI,10,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.31767,-118.13,371.86,945.7,0.34036,-130.01,381.99,1044.8,20190805 220 | TPAI,15,100,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.24456,-92.435,377.97,903.67,0.28203,-120.79,428.3,1696.2,20190805 221 | TPAI,5,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.55937,-197.26,352.65,729.53,0.55712,-194.74,349.55,858.63,20190805 222 | TPAI,10,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.37265,-166.72,447.37,870.63,0.38265,-174.62,456.33,1708.2,20190805 223 | TPAI,15,125,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.28361,-114.63,404.19,795.58,0.38533,-185.96,482.59,1441,20190805 224 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.55084,-178.41,323.89,597.43,0.57334,-190.42,332.13,597.43,20190921 225 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.35891,-110.28,307.26,597.43,0.33976,-101.38,298.4,597.43,20190921 226 | TPAI,10,75,312.267,12,28,0,1,1,0,8,0,14,80.2,3.9,0.62633,-221.28,353.3,597.43,0.58613,-197.95,337.72,597.43,20190921 227 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.97007,-17.663,18.208,120.1,1.0755,-22.595,21.008,114.08,20190611 228 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.86463,-27.065,31.303,147.12,0.95761,-33.763,35.258,141.12,20190611 229 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.56939,-46.356,81.413,351.3,0.74458,-69.433,93.25,345.3,20190620 230 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.55479,-80.315,144.77,345.3,0.5024,-62.305,124.01,342.3,20190620 231 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.86,-193.73,104.16,213.18,1.9497,-207.65,106.5,195.17,20190620 232 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.3421,-105.47,78.585,168.15,1.2811,-102.28,79.834,171.15,20190620 233 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.6255,-243.48,92.735,183.13,2.8153,-269.42,95.7,5424.9,20190627 234 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.7925,-176.43,98.428,237.18,2.5306,-265.52,104.93,5424.9,20190627 235 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.8469,-296.94,104.3,219.17,2.6843,-275.76,102.73,5382.9,20190627 236 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.2143,-177.84,80.316,168.13,3.2265,-277.26,85.931,5349.8,20190627 237 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.8581,-101.7147,54.7414,140.05,1.8839,-95.2907,50.5814,140.05,20190530 238 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.4877,-113.0453,75.9874,175.05,1.4488,-99.72,68.8294,180.05,20190530 239 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.67,-126.01,75.4551,165.05,1.8793,-143.4,76.3037,175.05,20190530 240 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.6113,-71.4745,116.9157,315.1167,0.6138,-67.3305,109.6912,315.1167,20190530 241 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.96163,-91.356,95.001,297.23,1.3033,-137.14,105.23,291.23,20190709 242 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.1546,-235.88,204.3,330.27,0.92367,-176.76,191.37,324.27,20190709 243 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.0667,-179.81,87.005,198.17,1.9612,-168.8,86.071,204.18,20190709 244 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.41122,-49.745,120.97,336.27,0.62362,-101.83,163.29,339.27,20190709 245 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.2079,-161.05,133.33,222.17,1.0204,-129.67,127.08,216.17,20190805 246 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.6618,-280.91,105.53,195.15,3.1343,-340.44,108.62,192.13,20190805 247 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.0744,-141.39,131.6,228.17,1.1619,-156.31,134.53,234.17,20190805 248 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.75918,-100.8,132.78,275.12,0.77184,-99.22,128.55,285.13,20190904 249 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.3068,-167.19,72.479,165.08,2.6571,-193.29,72.745,155.07,20190904 250 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.98349,-164.12,166.88,285.13,1.1043,-182.74,165.48,275.12,20190904 251 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,2.325,-198.51,85.383,170.08,2.7114,-236.62,87.27,175.08,20190904 252 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.76973,-94.606,122.91,414.33,1.0755,-141.73,131.78,432.35,20190911 253 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.5773,-45.12,78.158,282.2,0.78151,-73.071,93.499,276.2,20190911 254 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.33115,-32.847,99.188,414.33,0.35982,-35.286,98.066,426.33,20190911 255 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.36425,-27.902,76.601,366.28,0.37134,-23.796,64.081,351.27,20190911 256 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.48887,-55.321,113.16,345.25,0.57334,-65.953,115.03,345.25,20190921 257 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.90944,-194.22,213.56,363.25,0.91248,-188.11,206.16,357.25,20190921 258 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.88967,-210.43,236.53,375.27,0.76291,-172.93,226.68,381.27,20190921 259 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.354270073,-153.2791971,113.1821489,240.2,1.165230086,-127.0111076,109.0008824,237.2,20191120 260 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,1.68689781,-123.9142336,73.45687025,198.166667,2.050072993,-158.5933264,77.35984375,159.133333,20191119 261 | MAPI,0,0,158.97,1,6,0,1,1,1,0,27.6,3,2,-0.7,0.696934307,-88.11678832,126.4348555,303.25,0.700554745,-82.27820647,117.4472189,291.233333,20191119 262 | -------------------------------------------------------------------------------- /dataset/predict_noPTEAI.csv: -------------------------------------------------------------------------------- 1 | compound,Concentration (mM),Annealing T,Molecular Weight,# C atom,# H atom,# Br atom,# I atom,# N atom,# H-bond Donor,# Rotatable Bond,Top. Polar Surface Area,# Heavy Atom,Complexity,Partition Coeff. 2 | benzylphosphonic acid,0.05,100,172.12,7,9,0,0,0,2,2,57.5,11,157,-0.1 3 | 4-Cyanobenzyl phosphonic acid,0.05,100,197.13,8,8,0,0,1,2,2,81.3,13,256,-0.4 4 | Theophylline,10,100,180.16,7,8,0,0,4,1,0,69.3,13,267,0 5 | Caffeine,10,100,194.19,8,10,0,0,4,0,0,58.4,14,293,-0.1 6 | Theobromine,10,100,180.16,7,8,0,0,4,1,0,67.2,13,267,-0.8 7 | -------------------------------------------------------------------------------- /dataset/predict_withPTEAI.csv: -------------------------------------------------------------------------------- 1 | compound,Concentration (mM),Annealing T,Molecular Weight,# C atom,# H atom,# Br atom,# I atom,# N atom,# H-bond Donor,# Rotatable Bond,Top. Polar Surface Area,# Heavy Atom,Complexity,Partition Coeff. 2 | benzylphosphonic acid,0.05,100,172.12,7,9,0,0,0,2,2,57.5,11,157,-0.1 3 | 4-Cyanobenzyl phosphonic acid,0.05,100,197.13,8,8,0,0,1,2,2,81.3,13,256,-0.4 4 | Theophylline,10,100,180.16,7,8,0,0,4,1,0,69.3,13,267,0 5 | Caffeine,10,100,194.19,8,10,0,0,4,0,0,58.4,14,293,-0.1 6 | Theobromine,10,100,180.16,7,8,0,0,4,1,0,67.2,13,267,-0.8 7 | PTEAI,10,100,305.203,12,20,0,1,1,0,4,0,14,124,2.9 8 | -------------------------------------------------------------------------------- /images/14-10mM_TBAI_100C_red_edited_2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/capping-layer/1e2e87afb3c7b7871fddc44a5e71fd07c97359b0/images/14-10mM_TBAI_100C_red_edited_2.png -------------------------------------------------------------------------------- /images/RG_cappingMaterials_1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/capping-layer/1e2e87afb3c7b7871fddc44a5e71fd07c97359b0/images/RG_cappingMaterials_1.png -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | pandas>=0.25.1 2 | numpy>=1.16.5 3 | seaborn>=0.9.0 4 | matplotlib>=3.1.1 5 | scipy>=1.3.1 6 | scikit-learn>=0.21.3 7 | shap>=1.16.5 --------------------------------------------------------------------------------