From owner-chemistry /at\ccl.net Tue Nov 21 03:51:21 1995 Received: from bedrock.ccl.net for owner-chemistry "-at-" ccl.net by www.ccl.net (8.6.10/950822.1) id DAA16782; Tue, 21 Nov 1995 03:47:07 -0500 Received: from hearnvax.nic.surfnet.nl for J.Nilsson {*at*} farm.RUG.NL by bedrock.ccl.net (8.7.1/950822.1) id DAA06842; Tue, 21 Nov 1995 03:47:05 -0500 (EST) Received: from mailhost.rug.nl by HEARNVAX.nic.SURFnet.nl (PMDF V4.2-12 #3330) id <01HXWFQUPVHC008QF7 -x- at -x- HEARNVAX.nic.SURFnet.nl>; Tue, 21 Nov 1995 09:49:14 +0100 (MET) Received: from dep.farm.rug.nl by mailhost.rug.nl with SMTP (PP); Tue, 21 Nov 1995 09:46:39 +0100 Received: from novell_farm1.farm.rug.nl by dep.farm.rug.nl (JAA05038); Tue, 21 Nov 1995 09:41:07 +0100 Received: from FARM1/MAIL by novell_farm1.farm.rug.nl (Mercury 1.20); 21 Nov 95 10:04:21 MET Received: from MAIL by FARM1 (Mercury 1.20); 21 Nov 95 10:04:01 MET Date: Tue, 21 Nov 1995 10:03:59 +0100 (CET) From: Jonas Nilsson Subject: electronic energy from AM1? To: chemistry %-% at %-% ccl.net Message-id: Organization: Pharmacy Dept Groningen University X-Envelope-to: chemistry |-at-| ccl.net X-Mailer: Pegasus Mail for Windows (v2.01) Content-transfer-encoding: 7BIT Priority: normal Hallo! I have a small question concerning the electronic energy parameter generated during a AM1 single point calculation. We have a dataset consisting of 30 compounds and we are trying to correlate physico-chemical parameters with the retention-time (k) on different HPLC-columns. We have generated around 30 parameters, AM1 outputs included. In order to see the influence on the retention time from different parameters we have performed a principal component analyses and a PLS regression model. The mode seems OK, with reasonable Qsq and good fitting. Our problem is that one of the more significant components is explained mainly by the Electronic energy. My question therefore is: How should this parameter be interpreted? How is this parameter calculated and what does it describe? Thanks, jonas e-mail: j.nilsson -A_T- farm.rug.nl