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Re: [nmrpipe] Problems using ACME

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  • Per Eugen Kristiansen
    Hi I finally got everything to work fine with ACME after observing that the error was connected the size of an array.... It seems as ACME may have an error
    Message 1 of 6 , Jun 20, 2007
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      Hi

      I finally got everything to work fine with ACME after observing that the
      error was connected the size of an array....

      It seems as ACME may have an error depending on the size used on the
      zero fill option prior to fourier transform (works with -auto!).
      Changing the zero fill option I was able to fit the COSY with
      ACME.(Error message went away!) Im not sure why I had the problem, all
      spectra looked good in nmrDraw and sparky....

      Best regards

      per eugen

      On 18.06.2007 18:29, Tom Anderson wrote:
      >
      >
      > I have been using ACME extensively over the last several months. Can you
      > be more descriptive about what you mean when you say "nothing happens."
      > You don't have to alter the starting values to get results from a fit
      > (sometimes it's better if you do, but it's not essential).
      >
      > It sounds like you have everything processed properly, so I'm not sure
      > why you aren't at least getting some sort of peak simulation.
      >
      > Tom Anderson
      >
      > On 6/18/07, * Per Eugen Kristiansen* <eugen@kjemi. uio.no
      > <mailto:eugen@...>> wrote:
      >
      > Hi
      >
      > I am trying to use ACME to extract J couplings from a data set. I have
      > succeeded in obtaining a spectra with and without the diagonal as
      > described in the manual.
      >
      > When I use ACME on the test data set everything seems to work fine,
      > peaks are fitted and they show up in the fitting widow.......
      >
      > However, when i try to fit my experimental data nothing seems to
      > happen.
      > It does not matter if I try to fit the diagonal or the cosy-cross peaks
      > i don't get a result in either fitting routine. I believe that the I
      > have problems with the starting values of the fitting, but since no
      > error messages or other kinds of messages are printed I'm don't know
      > what to do.
      >
      > I hope that someone out there can help me.
      >
      > best regards
      >
      > per eugen
      >
      >
      >
      >
      > --
      > Tom Anderson
      > Graduate Student
      > Department of Chemistry
      > University of Illinois at Urbana-Champaign
      > 450 Roger Adams Laboratory
      > 600 S. Matthews Ave.
      > Urbana, IL 61801
      > (217) 333 6459
      > tander21@uiuc. edu <mailto:tander21@...>
      >
    • delaglio@nmrscience.com
      All praise PER EUGEN for this clever bit of detective work. You can also throw stuff at me for making this mistake. I ll have a look myself and fix it soon. As
      Message 2 of 6 , Jun 20, 2007
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        All praise PER EUGEN for this clever bit of detective work.
        You can also throw stuff at me for making this mistake.
        I'll have a look myself and fix it soon.

        As my hero Sir Dinadan says:

        "Lo, said Sir Dinadan, here may a man prove, be a man never so good
        yet may he have a fall, and he was never so wise but he might be
        overseen, and he rideth well that never fell."


        cheerful regards from OSAKA JAPAN
        -big fd

        Quoting Per Eugen Kristiansen <eugen@...>:

        > Hi
        >
        > I finally got everything to work fine with ACME after observing that the
        > error was connected the size of an array....
        >
        > It seems as ACME may have an error depending on the size used on the
        > zero fill option prior to fourier transform (works with -auto!).
        > Changing the zero fill option I was able to fit the COSY with
        > ACME.(Error message went away!) Im not sure why I had the problem, all
        > spectra looked good in nmrDraw and sparky....
        >
        > Best regards
        >
        > per eugen
        >
        > On 18.06.2007 18:29, Tom Anderson wrote:
        >>
        >>
        >> I have been using ACME extensively over the last several months. Can you
        >> be more descriptive about what you mean when you say "nothing happens."
        >> You don't have to alter the starting values to get results from a fit
        >> (sometimes it's better if you do, but it's not essential).
        >>
        >> It sounds like you have everything processed properly, so I'm not sure
        >> why you aren't at least getting some sort of peak simulation.
        >>
        >> Tom Anderson
        >>
        >> On 6/18/07, * Per Eugen Kristiansen* <eugen@kjemi. uio.no
        >> <mailto:eugen@...>> wrote:
        >>
        >> Hi
        >>
        >> I am trying to use ACME to extract J couplings from a data set. I have
        >> succeeded in obtaining a spectra with and without the diagonal as
        >> described in the manual.
        >>
        >> When I use ACME on the test data set everything seems to work fine,
        >> peaks are fitted and they show up in the fitting widow.......
        >>
        >> However, when i try to fit my experimental data nothing seems to
        >> happen.
        >> It does not matter if I try to fit the diagonal or the cosy-cross peaks
        >> i don't get a result in either fitting routine. I believe that the I
        >> have problems with the starting values of the fitting, but since no
        >> error messages or other kinds of messages are printed I'm don't know
        >> what to do.
        >>
        >> I hope that someone out there can help me.
        >>
        >> best regards
        >>
        >> per eugen
        >>
        >>
        >>
        >>
        >> --
        >> Tom Anderson
        >> Graduate Student
        >> Department of Chemistry
        >> University of Illinois at Urbana-Champaign
        >> 450 Roger Adams Laboratory
        >> 600 S. Matthews Ave.
        >> Urbana, IL 61801
        >> (217) 333 6459
        >> tander21@uiuc. edu <mailto:tander21@...>
        >>
        >
        >
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