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hcji committed Jun 5, 2024
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Expand Up @@ -614,19 +614,133 @@ <h3 id="output-file-format">Output File Format</h3>
<li><strong>Consensus Score</strong>: An overall score combining the formula and structure scores, reflecting the overall confidence in the compound identification.</li>
</ul>
<p>Here's a simplified example of an output file: </p>
<pre><code>| | Title | MolecularFormula | CanonicalSMILES | InChIKey | Database IDs | Formula Score | Structure Score | Consensus Score |
|--|--------------------------------------|------------------|---------------------|------------------------------|--------------------------------------------|----------------|----------------------|------------------------|
| 0 | "Acetic acid N',N'-dimethylhydrazide" | C4H10N2O | CC(=O)NN(C)C | SLIKWWJXVUHCPJ-UHFFFAOYSA-N | NIST:CAS6233041 | 1.0 | 0.9999999991779194 | 0.9999999994245434 |
| 1 | N-(2-Aminoethyl)acetamide | C4H10N2O | CC(=O)NCCN | DAKZISABEDGGSV-UHFFFAOYSA-N | PMHub:MS000036761 | 1.0 | 0.957735969543063 | 0.970415178680144 |
| 2 | N-Propylurea | C4H10N2O | CCCNC(N)=O | ZQZJKHIIQFPZCS-UHFFFAOYSA-N | BloodExp:CID12303;;HMDB0255240 | 1.0 | 0.940423010788881 | 0.9582961075522167 |
| 3 | "2-Amino-N,N-dimethylacetamide" | C4H10N2O | CN(C)C(=O)CN | KNVRBEGQERGQRP-UHFFFAOYSA-N | NIST:CAS1857198 | 1.0 | 0.8933594423863824 | 0.9253516096704677 |
| 4 | 4-Aminobutanamide | C4H10N2O | NCCCC(N)=O | WCVPFJVXEXJFLB-UHFFFAOYSA-N | NIST:CAS3251089 | 1.0 | 0.8222707059586819 | 0.8755894941710773 |
| 5 | "1,1,3-Trimethylurea" | C4H10N2O | CNC(=O)N(C)C | COSWCAGTKRUTQV-UHFFFAOYSA-N | NIST:CAS632144 | 1.0 | 0.7851222117039512 | 0.8495855481927659 |
| 6 | Methylpropylnitrosamine | C4H10N2O | CCCN(C)N=O | ITBDKUCVKYSWMF-UHFFFAOYSA-N | BloodExp:CID13545 | 1.0 | 0.7422341116397019 | 0.8195638781477912 |
| 7 | (2S)-2-(Methylamino)propanamide | C4H10N2O | CN[C@@H](C)C(N)=O | QKNFFJHHPCWXTH-VKHMYHEASA-N | NIST:CAS55988120 | 1.0 | 0.7230225309588504 | 0.8061157716711953 |
| 8 | N-nitrosodiethylamine | C4H10N2O | CCN(CC)N=O | WBNQDOYYEUMPFS-UHFFFAOYSA-N | CHEBI:34873;;BloodExp:CID5921;;C14422;;PMHub:MS000007343;;DTXSID2021028 | 1.0 | 0.7174501691978581 | 0.8022151184385007 |
| 9 | ISOPROPYLUREA | C4H10N2O | CC(C)NC(=N)O | LZMATGARSSLFMQ-UHFFFAOYSA-N | PMHub:MS000231594;;NIST:CAS691601 | 1.0 | 0.6049047550645834 | 0.7234333285452084 |
</code></pre></div>
<table>
<thead>
<tr>
<th></th>
<th>Title</th>
<th>MolecularFormula</th>
<th>CanonicalSMILES</th>
<th>InChIKey</th>
<th>Database IDs</th>
<th>Formula Score</th>
<th>Structure Score</th>
<th>Consensus Score</th>
</tr>
</thead>
<tbody>
<tr>
<td>0</td>
<td>"Acetic acid N',N'-dimethylhydrazide"</td>
<td>C4H10N2O</td>
<td>CC(=O)NN(C)C</td>
<td>SLIKWWJXVUHCPJ-UHFFFAOYSA-N</td>
<td>NIST:CAS6233041</td>
<td>1.0</td>
<td>0.9999999991779194</td>
<td>0.9999999994245434</td>
</tr>
<tr>
<td>1</td>
<td>N-(2-Aminoethyl)acetamide</td>
<td>C4H10N2O</td>
<td>CC(=O)NCCN</td>
<td>DAKZISABEDGGSV-UHFFFAOYSA-N</td>
<td>PMHub:MS000036761</td>
<td>1.0</td>
<td>0.957735969543063</td>
<td>0.970415178680144</td>
</tr>
<tr>
<td>2</td>
<td>N-Propylurea</td>
<td>C4H10N2O</td>
<td>CCCNC(N)=O</td>
<td>ZQZJKHIIQFPZCS-UHFFFAOYSA-N</td>
<td>BloodExp:CID12303;;HMDB0255240</td>
<td>1.0</td>
<td>0.940423010788881</td>
<td>0.9582961075522167</td>
</tr>
<tr>
<td>3</td>
<td>"2-Amino-N,N-dimethylacetamide"</td>
<td>C4H10N2O</td>
<td>CN(C)C(=O)CN</td>
<td>KNVRBEGQERGQRP-UHFFFAOYSA-N</td>
<td>NIST:CAS1857198</td>
<td>1.0</td>
<td>0.8933594423863824</td>
<td>0.9253516096704677</td>
</tr>
<tr>
<td>4</td>
<td>4-Aminobutanamide</td>
<td>C4H10N2O</td>
<td>NCCCC(N)=O</td>
<td>WCVPFJVXEXJFLB-UHFFFAOYSA-N</td>
<td>NIST:CAS3251089</td>
<td>1.0</td>
<td>0.8222707059586819</td>
<td>0.8755894941710773</td>
</tr>
<tr>
<td>5</td>
<td>"1,1,3-Trimethylurea"</td>
<td>C4H10N2O</td>
<td>CNC(=O)N(C)C</td>
<td>COSWCAGTKRUTQV-UHFFFAOYSA-N</td>
<td>NIST:CAS632144</td>
<td>1.0</td>
<td>0.7851222117039512</td>
<td>0.8495855481927659</td>
</tr>
<tr>
<td>6</td>
<td>Methylpropylnitrosamine</td>
<td>C4H10N2O</td>
<td>CCCN(C)N=O</td>
<td>ITBDKUCVKYSWMF-UHFFFAOYSA-N</td>
<td>BloodExp:CID13545</td>
<td>1.0</td>
<td>0.7422341116397019</td>
<td>0.8195638781477912</td>
</tr>
<tr>
<td>7</td>
<td>(2S)-2-(Methylamino)propanamide</td>
<td>C4H10N2O</td>
<td>CN<a href="C">C@@H</a>C(N)=O</td>
<td>QKNFFJHHPCWXTH-VKHMYHEASA-N</td>
<td>NIST:CAS55988120</td>
<td>1.0</td>
<td>0.7230225309588504</td>
<td>0.8061157716711953</td>
</tr>
<tr>
<td>8</td>
<td>N-nitrosodiethylamine</td>
<td>C4H10N2O</td>
<td>CCN(CC)N=O</td>
<td>WBNQDOYYEUMPFS-UHFFFAOYSA-N</td>
<td>CHEBI:34873;;BloodExp:CID5921;;C14422;;PMHub:MS000007343;;DTXSID2021028</td>
<td>1.0</td>
<td>0.7174501691978581</td>
<td>0.8022151184385007</td>
</tr>
<tr>
<td>9</td>
<td>ISOPROPYLUREA</td>
<td>C4H10N2O</td>
<td>CC(C)NC(=N)O</td>
<td>LZMATGARSSLFMQ-UHFFFAOYSA-N</td>
<td>PMHub:MS000231594;;NIST:CAS691601</td>
<td>1.0</td>
<td>0.6049047550645834</td>
<td>0.7234333285452084</td>
</tr>
</tbody>
</table></div>



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