quantitative structure–property relationship study of standard formation enthalpies of acyclic alkanes using atom-type-based ai topological indices
Clicks: 98
ID: 207089
2017
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This
article has not been analysed, so there is no overall score —
reader engagement is measured and shown alongside.
Reader Engagement
Steady Performance
29.1
/100
98 views
4 readers
AI Quality Assessment
Not analyzed
Readership in this journal
SteadyRanked #164 of 167 articles by views in Behavioural brain research
Most read
Least read
Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 167 in total.
Mint this article as an NFT
Not yet mintedCreate a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.
5
SUSD
one-off · no wallet required
Abstract
A quantitative structure–property relationship (QSPR) study was performed for prediction of enthalpies of 134 acyclic alkanes using modified Xu (mXu) index and atom-type-based AI topological indices. At first, a simple linear regression model was developed using mXu index alone and the statistics were R2 = 0.947, F = 2335 and standard error of 1.00. The results showed that combination of the atom-type-based AI topological indices and mXu index can produce significant improvement in the statistical quality of the model, especially the decrease in the standard error was 33% relative to the simple linear model. The final model was validated to be statistically significant and reliable using external validation technique. External validation was performed by dividing the entire data set into three subsets and predicting enthalpy values for each subset from the other two as training sets. Average standard error of calibration of 0.66 and average standard error of prediction of 0.68 demonstrated the validity and good efficiency of the topological indices in modeling enthalpies of alkanes. The obtained results showed that the enthalpy for acyclic alkanes is dominated by molecular size and the atomic groups are also important although their contributions are much smaller than that of the molecular size.
| Reference Key |
safa2017arabianquantitative
Use this key to autocite in the manuscript while using
SciMatic Manuscript Manager or Thesis Manager
|
|---|---|
| Authors | ;Fariba Safa;Melody Yekta |
| Journal | Behavioural brain research |
| Year | 2017 |
| DOI |
10.1016/j.arabjc.2013.11.016
|
| URL | |
| Keywords | Keywords not found |
Citations
No citations found. To add a citation, contact the admin at info@scimatic.org
Comments
No comments yet. Be the first to comment on this article.