{"id":1215,"date":"2012-02-28T18:06:00","date_gmt":"2012-02-28T18:06:00","guid":{"rendered":"https:\/\/chempublishers.sourcingoutfit.com\/?p=1215"},"modified":"2025-06-16T14:05:32","modified_gmt":"2025-06-16T14:05:32","slug":"pjc-0212","status":"publish","type":"post","link":"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2012\/02\/28\/pjc-0212\/","title":{"rendered":"QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"1215\" class=\"elementor elementor-1215\" data-elementor-post-type=\"post\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f15d93d e-flex e-con-boxed e-con e-parent\" data-id=\"f15d93d\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-2daa56e e-con-full e-flex e-con e-child\" data-id=\"2daa56e\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-34504b5 elementor-widget elementor-widget-text-editor\" data-id=\"34504b5\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<table border=\"0\" width=\"100%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\">\n<tbody>\n<tr>\n<td>\n<div><strong>Research Article | Open Access<\/strong><\/div>\n<div class=\"item doi\"><span class=\"value\">Volume 2 | Issue 1 | Paper 02 | <a href=\"https:\/\/chempublishers.com\/pjc\/wp-content\/uploads\/sites\/2\/2024\/12\/129.pdf\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.15228\/2012.v02.i01.p02<\/a><\/span><\/div>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<article class=\"obj_article_details\">\n<h4>QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis<\/h4>\n<div class=\"row\">\n<h4 class=\"main_entry\"><span class=\"name\">S. Saaidpour<\/span><\/h4>\n<p>Department of Chemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran<\/p>\n<h4 class=\"main_entry\"><span class=\"name\">S.A. Zarei<\/span><\/h4>\n<p>Department of Chemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran<\/p>\n<h4 class=\"main_entry\"><span class=\"name\">F. Nasri<\/span><\/h4>\n<p>Department of Chemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran<\/p>\n<table border=\"0\" width=\"93%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\">\n<tbody>\n<tr>\n<td align=\"center\" valign=\"top\"><strong>Received<\/strong><br>03 Mar, 2012<\/td>\n<td align=\"center\" valign=\"top\"><strong>Accepted<\/strong><br>03 Jun, 2012<\/td>\n<td align=\"center\" valign=\"top\"><strong>Published<\/strong><br>03 Dec, 2012<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4 class=\"main_entry\">ABSTRACT:<\/h4>\n<div class=\"item abstract\">\n<p class=\"ql-align-justify\">The multiple linear regression (MLR) was used to build the linear quantitative structure-property relationship (QSPR) model for the prediction of the molar diamagnetic susceptibility (\u03c7<sub>m<\/sub>) for 140 diverse organic compounds using the three significant descriptors calculated from the molecular structures alone and selected by stepwise regression method. Stepwise regression was employed to develop a regression equation based on 100 training compounds, and predictive ability was tested on 40 compounds reserved for that purpose. The stability of the proposed model was validated using Leave-One-Out cross-validation and randomization test. Application of the developed model to a testing set of 40 organic compounds demonstrates that the new model is reliable with good predictive accuracy and simple formulation. By applying MLR method we can predict the test set (40 compounds) with Q2 ext of 0.9894 and average root mean square error (RMSE) of 2.2550. The model applicability domain was always verified by the leverage approach in order to propose reliable predicted data. The prediction results are in good agreement with the experimental values.<\/p>\n<\/div>\n<div class=\"item abstract\">\n<div>\n<h3 class=\"label\">How to Cite this paper?<\/h3>\n<div class=\"csl-entry\">\n<p><strong>APA-7 Style<\/strong><br>Saaidpour, ., Zarei, S.A., Nasri, F. (2012). QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis.&nbsp;<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i01.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 2(1), 6-17<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i01.p02<\/p>\n<p><strong>ACS Style<\/strong><br>Saaidpour, .; Zarei, S.A.; Nasri, F. QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis.&nbsp;<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i01.p02\" target=\"_blank\" rel=\"noopener\"><em>Pak. J. Chem.<\/em>&nbsp;2012, 2, 6-17<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i01.p02<\/p>\n<p><strong>AMA Style<\/strong><br>Saaidpour , Zarei SA, Nasri F. QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis.&nbsp;<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i01.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>. 2012; 2(1): 6-17<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i01.p02<\/p>\n<p><strong>Chicago\/Turabian Style<\/strong><br>Saaidpour, S., S. A. Zarei, and F. Nasri. 2012. &#8220;QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis&#8221;&nbsp;<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i01.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>&nbsp;2, no. 1: 6-17<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i01.p02<\/p>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"item copyright\">\n<p><a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\"><img decoding=\"async\" src=\"https:\/\/i.creativecommons.org\/l\/by\/4.0\/88x31.png\" alt=\"Creative Commons License\"><\/a><\/p>\n<p>This work is licensed under a&nbsp;<a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\">Creative Commons Attribution 4.0 International License<\/a>.<\/p>\n<\/div>\n<\/div>\n<\/article>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-69f6af6 e-con-full e-flex e-con e-child\" data-id=\"69f6af6\" data-element_type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Research Article | Open Access Volume 2 | Issue 1 | Paper 02 | https:\/\/doi.org\/10.15228\/2012.v02.i01.p02 QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis S. Saaidpour Department of Chemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran S.A. Zarei Department of Chemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran F. [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[1],"tags":[],"class_list":["post-1215","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis - Pakistan Journal of Chemistry<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2012\/02\/28\/pjc-0212\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis - Pakistan Journal of Chemistry\" \/>\n<meta property=\"og:description\" content=\"Research Article | Open Access Volume 2 | Issue 1 | Paper 02 | https:\/\/doi.org\/10.15228\/2012.v02.i01.p02 QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis S. 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