Thank you very much Spapaz for contributing your Python source code to deal with this problem. But I think Alignment ID has already been in the MSP file exported from MS-DIAL (see the attachment). My problem is that the Alignment ID in the exported text, e.g. signal to noise information, is different from that in the MSP file. Exported texts keep original Alignment ID obtained in the MS-DIAL alignment process, while MSP creates new Alignment ID when exporting MSP file. For example, when looking at the text file (attachment 2), ID 7 is missing, because it has been removed by blank subtraction; while looking at the former attachment, Alignment ID contains 7, which means it might renew the ID number in the MSP file. I guess the problem is that I used blank subtraction when exporting MSP. Hence, the re-created Alignment ID is different from the original one.
Hi Hiroshi, I don't understand why I have only retention index but no retention time information in the comment field.
In addition, I still have some question about MS-DIAL 1. It seems that we can only export all alignment peaks but not filtered results except for the blank subtraction. For example, sometimes, I only want to export those "annotated" results or only those most intensive peaks but not all. 2. Can we export alignment results from the alignment table after applying for example comment filter? 3. Some entries in my library do not have RI information, but I use RI for scoring for the identification, is it possible that a candidate with a very high spectral match will get a very low score because of the lack of RI information?
Thank you very much for your great effort in developing and maintaining MS-DIAL. I am thinking if it is possible to export alignment results (representative spectra) to MSP files together with metadata, e.g. retention time, S/N, etc. MS-DIAL has a very good option to search against MS libraries though, it is a little bit tricky when searching against NIST as well as Wiley libraries because they don't have RI information suitable for MS-DIAL. After identified by MS-DIAL, I still have to check each identification using RI information. For me, it is more convenient to use the NIST MS Search. However, the .MSP file exported from MS-DIAL does not contain metadata, retention time, S/N, etc., and it is a little bit tricky to correspond MSP entry to the peak spot. Is it possible to incorporate metadata, especially retention time, when exporting the alignment results (representative spectra) into .MSP file?
