tag:blogger.com,1999:blog-6953549091784501422.post4766107626332129939..comments2024-03-18T00:31:58.501-07:00Comments on NMR Analysis, Processing and Prediction: Alignment of NMR spectra – The problem: Part ICarlos Cobashttp://www.blogger.com/profile/13500275318435740775noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-6953549091784501422.post-80285969542753167362012-07-18T03:08:36.940-07:002012-07-18T03:08:36.940-07:00Hi Egon, Carlos,
(just stumbled upon this blog an...Hi Egon, Carlos,<br /><br />(just stumbled upon this blog and your comments). We have successfully used the WCC in alignment of chromatograms, see http://www.sciencedirect.com/science/article/pii/S0169743910000572 . If your new measure is available, it would be interesting to try it also.Tom Bloembergnoreply@blogger.comtag:blogger.com,1999:blog-6953549091784501422.post-59781965989352322132011-01-31T21:13:34.819-08:002011-01-31T21:13:34.819-08:00Yes, that's the paper by Jos Hageman :)
Your ...Yes, that's the paper by Jos Hageman :)<br /><br />Your new similarity measure sounds interesting! Let me know when you did publish it! (Or ping me otherwise, as I'd love to test it on my crystallography data)Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-6953549091784501422.post-31083066479452531432011-01-27T23:44:26.620-08:002011-01-27T23:44:26.620-08:00Hi Egon,
Thanks for the information. I was familia...Hi Egon,<br />Thanks for the information. I was familiar with the article 'A Generalized Expression for the<br />Similarity of Spectra: Application to<br />Powder Diffraction Pattern Classification' (http://onlinelibrary.wiley.com/doi/10.1002/1096-987X%28200102%2922:3%3C273::AID-JCC1001%3E3.0.CO;2-0/full), which, if I remember well, is also based on the WCC function. <br />We have actually developed another similarity measure which has some nice mathematical properties.<br />We are currently using this similarity measure in our automatic structure verification system by NMR, although unfortunately, we haven't had a chance to publish it yet. <br /><br />Thanks again,<br />CarlosCarlos Cobashttps://www.blogger.com/profile/13500275318435740775noreply@blogger.comtag:blogger.com,1999:blog-6953549091784501422.post-24602677811637738532011-01-27T12:07:37.717-08:002011-01-27T12:07:37.717-08:00You might be interested in the Weighted Cross Corr...You might be interested in the Weighted Cross Correlation (WCC), which has shown good properties for comparing peak-like spectra.<br /><br />See:<br />http://www.ncbi.nlm.nih.gov/pubmed/12759904<br />http://view.ncbi.nlm.nih.gov/pubmed/15659855Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.com