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Sign upPeak List research - results error #154
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Thanks for reporting, we'll try to reproduce and come back to you. |
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Hi, can you provide us with an exact query to reproduce this ? |
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BBonnefille
commented
Dec 27, 2018
Hi Steffen, |
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BBonnefille
commented
Jan 8, 2019
Hi Steffen, |
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@meier-rene or @Treutler or @sneumann or others - any progress here? |
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I guess its my pleasure to fix this. I already found the code location and its more complicated than I thought in the first moment. The program actually calculates a score and its not only 0.999, other results do also appear. Its just not correct or at least not identical to the results we could obtain with the old version. I have to trace were the numbers come from and I need to compare them with a few examples I calculate by hand following the original MassBank publication. |
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Hi, I think we could fix this problem and its online available on our development server https://msbi.ipb-halle.de/MassBank/ . Could you please test there and report your findings? |
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Minor issue found: The 'Instrument Type' selection is not taken into account. |
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BBonnefille
commented
Jan 24, 2019
Hi, Concerning the 'Instrument type': the results does not show any problem of instrument type selection, I only get results in ESI, as requested (for the first 20 results). |
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BBonnefille
commented
Jan 24, 2019
I wrote too quickly: I confirm the 'Instrument type' selection problem. I requested only (LC-)ESI-QTOF results (always with the oxazepam data) and obtained all the ESI Instrument type results. |
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We have deployed a new code base on our test system. Please try! We are quite confident, that the results of the similarity score and the number of hits are now equal within the accuracy of the algorithm compared to the old version. Nevertheless you will find some minor differences in the floating point numbers, but that's not very unusual after a refactoring of code, a change of java version, different operating system and different hardware. Floating point operation have always a limited accuracy. |
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Thank you very much for your efforts @meier-rene |
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BBonnefille
commented
Feb 1, 2019
Hi, I performed the test as requested and I get results in agreement with those obtained before the update of MassBank (I get the same results that the ones you attached). |
BBonnefille commentedDec 20, 2018
Hi,
I would like to report a bug concerning the" Peak List search" tool since the update of the website.
The results scores are all set at "0.9999" and the results are not corresponding to those given by the previous version of MassBank.
Here is an example of 1/ pick list search results for oxazepam for the previous version of the website (5 top results with a deacreasing score), 2/ same search with the new version (5 top results, no oxazepam proposed in resultats and all scores at 0.9999)
Thank you in advance,
B. Bonnefille
1/ Results for oxazepam MS2 spectra with the previous version of MassBank
2/ Results for (the same) oxazepam MS2 spectra with the new version of MassBank