From owner-chemistry@ccl.net Wed Nov 2 09:25:00 2005 From: "Antoine FORTUNE Antoine.Fortune*ujf-grenoble.fr" To: CCL Subject: CCL: COMFA =?ISO-8859-1?Q?q=B2_SUMMARY?= Message-Id: <-29863-051102091927-12485-9dZB5o6gFumWSAKmOOw6cA*_*server.ccl.net> X-Original-From: Antoine FORTUNE Content-Type: multipart/mixed; boundary="------------070007080702030009050909" Date: Wed, 02 Nov 2005 15:04:52 +0100 MIME-Version: 1.0 Sent to CCL by: Antoine FORTUNE [Antoine.Fortune\a/ujf-grenoble.fr] This is a multi-part message in MIME format. --------------070007080702030009050909 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Many thank's to all who help me and the CCL. Here is a summery of the answers I got. "q-sq" is the same as "crossvalidated r-sq". When you do a comfa run with crossvalidation (choose the leave-one-out radio button in the setup dialog box), the r-sq reported in the summary output is the crossvalidated r-sq. You have to do a second run with the proper number of components and without crossvalidation to get the conventional r-sq. Steve Bowlus Seascape Learning, LLC (Tripos distributor) Sent to CCL by: "Barbault Florent" [florent.barbault(a)paris7.jussieu.fr] When you do a cross-validation the r² in SYBYL represent the q². So you have to do a cross-validation analysis first, and if it is correct a non-cross-validation analysis. Best regards >Sent to CCL by: Prashanth Athri [athriprashanth!=!yahoo.com] > >Hi, > >On the Partial Least Squares Analysis dialog box: > >1. Click on the SAMPLS button and set the number of > >components to a value higher than what you would > >expect the dimensionality of your data to be. Then > >click on "Run PLS". > >2. A dialog informing you about SAMPLS pops up- click > >OK. > >3. On the terminal window, you will eventually see > >crossvalidated r-squared [alias q-squared]. The number > >of components you will choose for the final run will > >be the one for which the q-squared is the highest. > >Hope this helps. > >-Prashanth > > --- "Antoine FORTUNE > Antoine.Fortune^_^ujf-grenoble.fr" > wrote: > >>Sent to CCL by: Antoine FORTUNE [Antoine.Fortune- >>-ujf-grenoble.fr] >>Hi all, >>I'm working with sybyl MSS to do comfa study. As I >>run a PLS, sybyl >>gives r² value in the report. Where / how can i get >>the q² value ? It's >>not in the report log. >>Thank's >> >>Antoine >> >> --------------070007080702030009050909 Content-Type: text/x-vcard; charset=utf-8; name="Antoine.Fortune.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="Antoine.Fortune.vcf" begin:vcard fn;quoted-printable:Antoine Fortun=C3=A9 n;quoted-printable:Fortun=C3=A9;Antoine org:UFR Pharmacie - Universite Grenoble 1;Departement de Pharmacochimie Moleculaire adr:38240;;5 avenue de Verdun ;MEYLAN;;;FRANCE email;internet:Antoine.Fortune(_)ujf-grenoble.fr title:Ingenieur Modelisation Moleculaire tel;work:+33 4 76 04 10 38 x-mozilla-html:TRUE url:http://dpm.ujf-grenoble.Fr version:2.1 end:vcard --------------070007080702030009050909--