{"action":"created","issue":{"url":"https://api.github.com/repos/mzmine/mzmine2/issues/553","repository_url":"https://api.github.com/repos/mzmine/mzmine2","labels_url":"https://api.github.com/repos/mzmine/mzmine2/issues/553/labels{/name}","comments_url":"https://api.github.com/repos/mzmine/mzmine2/issues/553/comments","events_url":"https://api.github.com/repos/mzmine/mzmine2/issues/553/events","html_url":"https://github.com/mzmine/mzmine2/issues/553","id":427050273,"node_id":"MDU6SXNzdWU0MjcwNTAyNzM=","number":553,"title":"Setting the m/z value of a detected peak in MZmine v2.36 and MZmine v2.38","user":{"login":"asmirn1","id":13631120,"node_id":"MDQ6VXNlcjEzNjMxMTIw","avatar_url":"https://avatars1.githubusercontent.com/u/13631120?v=4","gravatar_id":"","url":"https://api.github.com/users/asmirn1","html_url":"https://github.com/asmirn1","followers_url":"https://api.github.com/users/asmirn1/followers","following_url":"https://api.github.com/users/asmirn1/following{/other_user}","gists_url":"https://api.github.com/users/asmirn1/gists{/gist_id}","starred_url":"https://api.github.com/users/asmirn1/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/asmirn1/subscriptions","organizations_url":"https://api.github.com/users/asmirn1/orgs","repos_url":"https://api.github.com/users/asmirn1/repos","events_url":"https://api.github.com/users/asmirn1/events{/privacy}","received_events_url":"https://api.github.com/users/asmirn1/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":1,"created_at":"2019-03-29T15:41:30Z","updated_at":"2019-03-29T16:29:51Z","closed_at":null,"author_association":"COLLABORATOR","body":"Hi Tomas,\r\n\r\nI'm not reporting a bug, but I have one suggestion.\r\n\r\nIn MZmine v2.36, the m/z value of a detected peak was the same as that of the chromatogram where that peak was detected. So, all peaks detected in one chromatogram would have the same m/z value. In MZmine v2.38, the m/z value of a detected peak is calculated individually for each peak. So, it's hard to tell which chromatogram a peak was detected in (See the attached figure).\r\n\r\nIn our work, the behavior of MZmine v2.36 is preferable, but it cannot be replicated in MZmine v2.38. I wonder, if we could add an option for parameter *m/z center calibration* in the Chromatogram Deconvolution, that would allow setting the m/z value of a detected peak to the m/z value of the corresponding chromatogram, as it was in MZmine v2.36.\r\n\r\nI could work on adding that option.\r\n\r\n![version_comparison](https://user-images.githubusercontent.com/13631120/55243217-216b9400-5215-11e9-9fff-132bd26ed098.png)\r\n\r\n### Setup\r\n\r\nMZmine v2.36 and MZmine v2.38 on MacOSX High Sierra."},"comment":{"url":"https://api.github.com/repos/mzmine/mzmine2/issues/comments/478063384","html_url":"https://github.com/mzmine/mzmine2/issues/553#issuecomment-478063384","issue_url":"https://api.github.com/repos/mzmine/mzmine2/issues/553","id":478063384,"node_id":"MDEyOklzc3VlQ29tbWVudDQ3ODA2MzM4NA==","user":{"login":"asmirn1","id":13631120,"node_id":"MDQ6VXNlcjEzNjMxMTIw","avatar_url":"https://avatars1.githubusercontent.com/u/13631120?v=4","gravatar_id":"","url":"https://api.github.com/users/asmirn1","html_url":"https://github.com/asmirn1","followers_url":"https://api.github.com/users/asmirn1/followers","following_url":"https://api.github.com/users/asmirn1/following{/other_user}","gists_url":"https://api.github.com/users/asmirn1/gists{/gist_id}","starred_url":"https://api.github.com/users/asmirn1/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/asmirn1/subscriptions","organizations_url":"https://api.github.com/users/asmirn1/orgs","repos_url":"https://api.github.com/users/asmirn1/repos","events_url":"https://api.github.com/users/asmirn1/events{/privacy}","received_events_url":"https://api.github.com/users/asmirn1/received_events","type":"User","site_admin":false},"created_at":"2019-03-29T16:29:51Z","updated_at":"2019-03-29T16:29:51Z","author_association":"COLLABORATOR","body":"My goal is to check if two peaks are produced from the same chromatogram. In the attached figure, I have two peaks detected in the same chromatogram. You can see that those detected peaks are two parts of a single composite peak. When I'm doing spectral deconvolution, I get better results if I merge those two parts together. To handle such cases, I need to know when two peaks are detected in the same chromatogram. So I was using m/z values of chromatograms and detected peaks for that purpose. \r\n\r\nI understand that using m/z values is not the best solution. If you can think about a better one, please let me know.\r\n\r\n![splitting](https://user-images.githubusercontent.com/13631120/55246448-9a6dea00-521b-11e9-937e-2a0f542f8066.png)\r\n\r\nI agree that using the m/z value of a chromatogram for detected peaks may be conceptually wrong, but it was the default behavior of MZmine up until version 2.36, so maybe we could add that option for *m/z center calculation* for compatibility."}}
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