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1 2020-05-04 16:44:12 - numexpr.utils - INFO - NumExpr defaulting to 4 threads.
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2 2020-05-04 16:44:12 - root - INFO - ------------------------------------------------
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3 2020-05-04 16:44:12 - root - INFO - Correction process
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4 2020-05-04 16:44:12 - root - INFO - ------------------------------------------------
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5 2020-05-04 16:44:12 - root - INFO - data files
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6 2020-05-04 16:44:12 - root - INFO - data file: Data_example.tsv
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7 2020-05-04 16:44:12 - root - INFO - derivatives database: Derivatives.dat
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8 2020-05-04 16:44:12 - root - INFO - metabolites database: Metabolites.dat
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9 2020-05-04 16:44:12 - root - INFO - isotopes database: Isotopes.dat
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10 2020-05-04 16:44:12 - root - INFO - correction parameters
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11 2020-05-04 16:44:12 - root - INFO - isotopic tracer: 13C
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12 2020-05-04 16:44:12 - root - INFO - correct natural abundance of the tracer element: False
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13 2020-05-04 16:44:12 - root - INFO - isotopic purity of the tracer: None
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14 2020-05-04 16:44:12 - root - INFO - mode: low-resolution
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15 2020-05-04 16:44:12 - root - INFO - natural abundance of isotopes
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16 2020-05-04 16:44:12 - root - INFO - {'C': {'mass': [Decimal('12.0'), Decimal('13.003354835')], 'abundance': [0.9893, 0.0107]}, 'H': {'mass': [Decimal('1.0078250322'), Decimal('2.0141017781')], 'abundance': [0.999885, 0.000115]}, 'N': {'mass': [Decimal('14.003074004'), Decimal('15.000108899')], 'abundance': [0.99636, 0.00364]}, 'O': {'mass': [Decimal('15.99491462'), Decimal('16.999131757'), Decimal('17.999159613')], 'abundance': [0.99757, 0.00038, 0.00205]}, 'P': {'mass': [Decimal('30.973761998')], 'abundance': [1.0]}, 'S': {'mass': [Decimal('31.972071174'), Decimal('32.971458910'), Decimal('33.9678670'), Decimal('35'), Decimal('35.967081')], 'abundance': [0.9499, 0.0075, 0.0425, 0.0, 0.0001]}, 'Si': {'mass': [Decimal('27.976926535'), Decimal('28.976494665'), Decimal('29.9737701')], 'abundance': [0.92223, 0.04685, 0.03092]}}
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17 2020-05-04 16:44:12 - root - INFO - IsoCor version: 2.2.0
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18 2020-05-04 16:44:12 - root - INFO - ------------------------------------------------
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19 2020-05-04 16:44:12 - root - INFO - Constructing correctors for all (metabolite, derivative)...
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20 2020-05-04 16:44:12 - root - INFO - ------------------------------------------------
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21 2020-05-04 16:44:12 - root - INFO - ('Fum', '') successfully constructed.
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22 2020-05-04 16:44:12 - root - INFO - ('OA', '') successfully constructed.
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23 2020-05-04 16:44:12 - root - INFO - ('aKG', '') successfully constructed.
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24 2020-05-04 16:44:12 - root - INFO - ('G3P', '') successfully constructed.
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25 2020-05-04 16:44:12 - root - INFO - ('2/3PG', '') successfully constructed.
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26 2020-05-04 16:44:12 - root - INFO - ('E4P', '') successfully constructed.
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27 2020-05-04 16:44:12 - root - INFO - ('Fum', 'TMS') successfully constructed.
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28 2020-05-04 16:44:12 - root - INFO - ('OA', 'TMS') successfully constructed.
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29 2020-05-04 16:44:12 - root - INFO - ('aKG', 'TMS') successfully constructed.
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30 2020-05-04 16:44:12 - root - INFO - ('G3P', 'TMS') successfully constructed.
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31 2020-05-04 16:44:12 - root - INFO - ('2/3PG', 'TMS') successfully constructed.
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32 2020-05-04 16:44:12 - root - INFO - ('E4P', 'TMS') successfully constructed.
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33 2020-05-04 16:44:12 - root - INFO - ------------------------------------------------
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34 2020-05-04 16:44:12 - root - INFO - Correcting raw MS data...
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35 2020-05-04 16:44:12 - root - INFO - ------------------------------------------------
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36 2020-05-04 16:44:12 - root - INFO - Sample_1 - ('Fum', ''): processed
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37 2020-05-04 16:44:12 - root - INFO - Sample_2 - ('Fum', ''): processed
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38 2020-05-04 16:44:12 - root - INFO - Sample_1 - ('OA', ''): processed
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39 2020-05-04 16:44:12 - root - INFO - Sample_2 - ('OA', ''): processed
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40 2020-05-04 16:44:12 - root - INFO - Sample_1 - ('aKG', ''): processed
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41 2020-05-04 16:44:12 - root - INFO - Sample_2 - ('aKG', ''): processed
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42 2020-05-04 16:44:12 - root - INFO - Sample_1 - ('G3P', ''): processed
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43 2020-05-04 16:44:12 - root - INFO - Sample_2 - ('G3P', ''): processed
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44 2020-05-04 16:44:12 - root - INFO - Sample_1 - ('2/3PG', ''): processed
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45 2020-05-04 16:44:12 - root - INFO - Sample_2 - ('2/3PG', ''): processed
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46 2020-05-04 16:44:12 - root - INFO - Sample_1 - ('E4P', ''): processed
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47 2020-05-04 16:44:12 - root - INFO - Sample_2 - ('E4P', ''): processed
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48 2020-05-04 16:44:13 - root - INFO - Sample_3 - ('Fum', 'TMS'): processed
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49 2020-05-04 16:44:13 - root - INFO - Sample_3 - ('OA', 'TMS'): processed
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50 2020-05-04 16:44:13 - root - INFO - Sample_3 - ('aKG', 'TMS'): processed
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51 2020-05-04 16:44:13 - root - INFO - Sample_3 - ('G3P', 'TMS'): processed
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52 2020-05-04 16:44:13 - root - INFO - Sample_3 - ('2/3PG', 'TMS'): processed
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53 2020-05-04 16:44:13 - root - INFO - Sample_3 - ('E4P', 'TMS'): processed
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54 2020-05-04 16:44:13 - root - INFO - ------------------------------------------------
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55 2020-05-04 16:44:13 - root - INFO - Correction process summary
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56 2020-05-04 16:44:13 - root - INFO - ------------------------------------------------
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57 2020-05-04 16:44:13 - root - INFO - number of samples: 3
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58 2020-05-04 16:44:13 - root - INFO - number of (metabolite, derivative): 12
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59 2020-05-04 16:44:13 - root - INFO - errors: 0
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