diff --git a/notebooks/Model Comparison/Daten/chemical_shifts.csv b/notebooks/Model Comparison/Daten/chemical_shifts.csv
new file mode 100644
index 0000000000000000000000000000000000000000..67093a175f42bf8048e014bd1786ee16bad55990
--- /dev/null
+++ b/notebooks/Model Comparison/Daten/chemical_shifts.csv
@@ -0,0 +1,48 @@
+51.06
+55.12
+53.73
+50.24
+52.05
+56.4
+48.45
+52.34
+55.65
+51.49
+51.86
+63.43
+53.0
+56.09
+51.93
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+53.93
+54.62
+56.09
+68.58
+51.36
+55.47
+50.73
+51.94
+54.95
+50.39
+52.91
+51.5
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+47.72
+49.73
+51.82
+54.99
+52.84
+53.19
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+51.46
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+51.61
+49.81
+52.42
+54.3
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+53.16
diff --git a/notebooks/Model Comparison/pymc3_nmr_smc.ipynb b/notebooks/Model Comparison/MC_2_3.ipynb
similarity index 98%
rename from notebooks/Model Comparison/pymc3_nmr_smc.ipynb
rename to notebooks/Model Comparison/MC_2_3.ipynb
index cf741533390003f36e6cd616a582b5c4710365c1..a628d307ef9ffc53605c30c7c5f10780e2512c46 100644
--- a/notebooks/Model Comparison/pymc3_nmr_smc.ipynb
+++ b/notebooks/Model Comparison/MC_2_3.ipynb
@@ -36,66 +36,20 @@
},
"outputs": [
{
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- "execution_count": 2,
- "metadata": {},
- "output_type": "execute_result"
+ "ename": "FileNotFoundError",
+ "evalue": "[Errno 2] No such file or directory: './Daten/chemical_shifts.csv'",
+ "output_type": "error",
+ "traceback": [
+ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+ "\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)",
+ "Cell \u001b[0;32mIn[2], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m df \u001b[38;5;241m=\u001b[39m \u001b[43mpd\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_csv\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43m./Daten/chemical_shifts.csv\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43mheader\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m)\u001b[49m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;66;03m#df = df.iloc[:,0]\u001b[39;00m\n\u001b[1;32m 4\u001b[0m az\u001b[38;5;241m.\u001b[39mstyle\u001b[38;5;241m.\u001b[39muse(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124marviz-darkgrid\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
+ "File \u001b[0;32m/opt/conda/lib/python3.10/site-packages/pandas/io/parsers/readers.py:1026\u001b[0m, in \u001b[0;36mread_csv\u001b[0;34m(filepath_or_buffer, sep, delimiter, header, names, index_col, usecols, dtype, engine, converters, true_values, false_values, skipinitialspace, skiprows, skipfooter, nrows, na_values, keep_default_na, na_filter, verbose, skip_blank_lines, parse_dates, infer_datetime_format, keep_date_col, date_parser, date_format, dayfirst, cache_dates, iterator, chunksize, compression, thousands, decimal, lineterminator, quotechar, quoting, doublequote, escapechar, comment, encoding, encoding_errors, dialect, on_bad_lines, delim_whitespace, low_memory, memory_map, float_precision, storage_options, dtype_backend)\u001b[0m\n\u001b[1;32m 1013\u001b[0m kwds_defaults \u001b[38;5;241m=\u001b[39m _refine_defaults_read(\n\u001b[1;32m 1014\u001b[0m dialect,\n\u001b[1;32m 1015\u001b[0m delimiter,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 1022\u001b[0m dtype_backend\u001b[38;5;241m=\u001b[39mdtype_backend,\n\u001b[1;32m 1023\u001b[0m )\n\u001b[1;32m 1024\u001b[0m kwds\u001b[38;5;241m.\u001b[39mupdate(kwds_defaults)\n\u001b[0;32m-> 1026\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m_read\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfilepath_or_buffer\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkwds\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/opt/conda/lib/python3.10/site-packages/pandas/io/parsers/readers.py:620\u001b[0m, in \u001b[0;36m_read\u001b[0;34m(filepath_or_buffer, kwds)\u001b[0m\n\u001b[1;32m 617\u001b[0m _validate_names(kwds\u001b[38;5;241m.\u001b[39mget(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mnames\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;28;01mNone\u001b[39;00m))\n\u001b[1;32m 619\u001b[0m \u001b[38;5;66;03m# Create the parser.\u001b[39;00m\n\u001b[0;32m--> 620\u001b[0m parser \u001b[38;5;241m=\u001b[39m \u001b[43mTextFileReader\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfilepath_or_buffer\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwds\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 622\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m chunksize \u001b[38;5;129;01mor\u001b[39;00m iterator:\n\u001b[1;32m 623\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m parser\n",
+ "File \u001b[0;32m/opt/conda/lib/python3.10/site-packages/pandas/io/parsers/readers.py:1620\u001b[0m, in \u001b[0;36mTextFileReader.__init__\u001b[0;34m(self, f, engine, **kwds)\u001b[0m\n\u001b[1;32m 1617\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39moptions[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mhas_index_names\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m kwds[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mhas_index_names\u001b[39m\u001b[38;5;124m\"\u001b[39m]\n\u001b[1;32m 1619\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandles: IOHandles \u001b[38;5;241m|\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[0;32m-> 1620\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_engine \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_make_engine\u001b[49m\u001b[43m(\u001b[49m\u001b[43mf\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mengine\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/opt/conda/lib/python3.10/site-packages/pandas/io/parsers/readers.py:1880\u001b[0m, in \u001b[0;36mTextFileReader._make_engine\u001b[0;34m(self, f, engine)\u001b[0m\n\u001b[1;32m 1878\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mb\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m mode:\n\u001b[1;32m 1879\u001b[0m mode \u001b[38;5;241m+\u001b[39m\u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mb\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[0;32m-> 1880\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandles \u001b[38;5;241m=\u001b[39m \u001b[43mget_handle\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1881\u001b[0m \u001b[43m \u001b[49m\u001b[43mf\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1882\u001b[0m \u001b[43m \u001b[49m\u001b[43mmode\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1883\u001b[0m \u001b[43m \u001b[49m\u001b[43mencoding\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43moptions\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mencoding\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1884\u001b[0m \u001b[43m \u001b[49m\u001b[43mcompression\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43moptions\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mcompression\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1885\u001b[0m \u001b[43m \u001b[49m\u001b[43mmemory_map\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43moptions\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mmemory_map\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1886\u001b[0m \u001b[43m \u001b[49m\u001b[43mis_text\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mis_text\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1887\u001b[0m \u001b[43m \u001b[49m\u001b[43merrors\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43moptions\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mencoding_errors\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mstrict\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1888\u001b[0m \u001b[43m \u001b[49m\u001b[43mstorage_options\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43moptions\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mstorage_options\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1889\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1890\u001b[0m \u001b[38;5;28;01massert\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandles \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[1;32m 1891\u001b[0m f \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandles\u001b[38;5;241m.\u001b[39mhandle\n",
+ "File \u001b[0;32m/opt/conda/lib/python3.10/site-packages/pandas/io/common.py:873\u001b[0m, in \u001b[0;36mget_handle\u001b[0;34m(path_or_buf, mode, encoding, compression, memory_map, is_text, errors, storage_options)\u001b[0m\n\u001b[1;32m 868\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(handle, \u001b[38;5;28mstr\u001b[39m):\n\u001b[1;32m 869\u001b[0m \u001b[38;5;66;03m# Check whether the filename is to be opened in binary mode.\u001b[39;00m\n\u001b[1;32m 870\u001b[0m \u001b[38;5;66;03m# Binary mode does not support 'encoding' and 'newline'.\u001b[39;00m\n\u001b[1;32m 871\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m ioargs\u001b[38;5;241m.\u001b[39mencoding \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mb\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m ioargs\u001b[38;5;241m.\u001b[39mmode:\n\u001b[1;32m 872\u001b[0m \u001b[38;5;66;03m# Encoding\u001b[39;00m\n\u001b[0;32m--> 873\u001b[0m handle \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mopen\u001b[39;49m\u001b[43m(\u001b[49m\n\u001b[1;32m 874\u001b[0m \u001b[43m \u001b[49m\u001b[43mhandle\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 875\u001b[0m \u001b[43m \u001b[49m\u001b[43mioargs\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmode\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 876\u001b[0m \u001b[43m \u001b[49m\u001b[43mencoding\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mioargs\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mencoding\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 877\u001b[0m \u001b[43m \u001b[49m\u001b[43merrors\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43merrors\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 878\u001b[0m \u001b[43m \u001b[49m\u001b[43mnewline\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 879\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 880\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 881\u001b[0m \u001b[38;5;66;03m# Binary mode\u001b[39;00m\n\u001b[1;32m 882\u001b[0m handle \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mopen\u001b[39m(handle, ioargs\u001b[38;5;241m.\u001b[39mmode)\n",
+ "\u001b[0;31mFileNotFoundError\u001b[0m: [Errno 2] No such file or directory: './Daten/chemical_shifts.csv'"
+ ]
}
],
"source": [