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Oxidation states inconsistent with Wikipedia #199

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mhfan opened this issue Nov 3, 2024 · 3 comments · Fixed by #202
Closed

Oxidation states inconsistent with Wikipedia #199

mhfan opened this issue Nov 3, 2024 · 3 comments · Fixed by #202
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@mhfan
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mhfan commented Nov 3, 2024

There are some inconsistencies between the oxidation states data and those on Wikipedia. Is it because they are not updated synchronously?

@mhfan mhfan changed the title Oxidation states inconsistencies with Wikipedia Oxidation states inconsistent with Wikipedia Nov 3, 2024
@lmmentel
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lmmentel commented Nov 3, 2024

Could you provide examples on which oxidation states do not agree?

@lmmentel lmmentel self-assigned this Nov 3, 2024
@lmmentel lmmentel added the data Data update label Nov 3, 2024
@mhfan
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mhfan commented Nov 4, 2024

Some differences:

  • Li(3) does not have a 0 extend oxidation state;
  • C(6) 's main oxidation state are -4 and +4, not include -3 ~ +3 which are extend states;
  • F(11) has only -1 as main oxidation state, no extended 0 and +1;
  • ...
>>> from mendeleev.fetch import fetch_table
>>> df = fetch_table('oxidationstates')
>>> print(df.to_string())
      id  atomic_number  oxidation_state  category
0      1              1               -1      main
1      2              1                1      main
2      3              3                0  extended (*)
3      4              3                1      main
4      5              4                0  extended
5      6              4                1  extended
6      7              4                2      main
7      8              5               -5  extended
8      9              5               -1  extended
9     10              5                0  extended
10    11              5                1  extended
11    12              5                2  extended
12    13              5                3      main
13    14              6               -4      main
14    15              6               -3      main (*)
15    16              6               -2      main (*)
16    17              6               -1      main (*)
17    18              6                0      main (*)
17    18              6                0      main (*)
18    19              6                1      main (*)
19    20              6                2      main (*)
20    21              6                3      main (*)
21    22              6                4      main
22    23              7               -3      main
23    24              7               -2  extended
24    25              7               -1  extended
25    26              7                0  extended
26    27              7                1  extended
27    28              7                2  extended
28    29              7                3      main
29    30              7                4  extended
30    31              7                5      main
31    32              8               -2      main
32    33              8               -1  extended
33    34              8                0  extended
34    35              8                1  extended
35    36              8                2  extended
36    37              9               -1      main
37    38              9                0  extended
38    39             11               -1  extended (*)
39    40             11                0  extended (*)
40    41             11                1      main (*)
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@lmmentel
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lmmentel commented Nov 4, 2024

Thanks, you are correct, there are some discrepancies. I re-parsed the data from wikipedia and created a fix over at #202. Are you able to have a look and help validate?

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