From 9ef84b5d1f264b2dc97daec4c4b267bda67b0516 Mon Sep 17 00:00:00 2001 From: Hongchao Ji Date: Wed, 5 Jun 2024 15:37:13 +0800 Subject: [PATCH] Deployed b03c7b8 with MkDocs version: 1.6.0 --- guide/index.html | 140 ++++++++++++++++++++++++++++++++++++++++++----- 1 file changed, 127 insertions(+), 13 deletions(-) diff --git a/guide/index.html b/guide/index.html index 1448f2c..d263adb 100755 --- a/guide/index.html +++ b/guide/index.html @@ -614,19 +614,133 @@

Output File Format

  • Consensus Score: An overall score combining the formula and structure scores, reflecting the overall confidence in the compound identification.

    • Here's a simplified example of an output file:

    -
    |  | 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     |
-
    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    TitleMolecularFormulaCanonicalSMILESInChIKeyDatabase IDsFormula ScoreStructure ScoreConsensus Score
    0"Acetic acid N',N'-dimethylhydrazide"C4H10N2OCC(=O)NN(C)CSLIKWWJXVUHCPJ-UHFFFAOYSA-NNIST:CAS62330411.00.99999999917791940.9999999994245434
    1N-(2-Aminoethyl)acetamideC4H10N2OCC(=O)NCCNDAKZISABEDGGSV-UHFFFAOYSA-NPMHub:MS0000367611.00.9577359695430630.970415178680144
    2N-PropylureaC4H10N2OCCCNC(N)=OZQZJKHIIQFPZCS-UHFFFAOYSA-NBloodExp:CID12303;;HMDB02552401.00.9404230107888810.9582961075522167
    3"2-Amino-N,N-dimethylacetamide"C4H10N2OCN(C)C(=O)CNKNVRBEGQERGQRP-UHFFFAOYSA-NNIST:CAS18571981.00.89335944238638240.9253516096704677
    44-AminobutanamideC4H10N2ONCCCC(N)=OWCVPFJVXEXJFLB-UHFFFAOYSA-NNIST:CAS32510891.00.82227070595868190.8755894941710773
    5"1,1,3-Trimethylurea"C4H10N2OCNC(=O)N(C)CCOSWCAGTKRUTQV-UHFFFAOYSA-NNIST:CAS6321441.00.78512221170395120.8495855481927659
    6MethylpropylnitrosamineC4H10N2OCCCN(C)N=OITBDKUCVKYSWMF-UHFFFAOYSA-NBloodExp:CID135451.00.74223411163970190.8195638781477912
    7(2S)-2-(Methylamino)propanamideC4H10N2OCNC@@HC(N)=OQKNFFJHHPCWXTH-VKHMYHEASA-NNIST:CAS559881201.00.72302253095885040.8061157716711953
    8N-nitrosodiethylamineC4H10N2OCCN(CC)N=OWBNQDOYYEUMPFS-UHFFFAOYSA-NCHEBI:34873;;BloodExp:CID5921;;C14422;;PMHub:MS000007343;;DTXSID20210281.00.71745016919785810.8022151184385007
    9ISOPROPYLUREAC4H10N2OCC(C)NC(=N)OLZMATGARSSLFMQ-UHFFFAOYSA-NPMHub:MS000231594;;NIST:CAS6916011.00.60490475506458340.7234333285452084