program crashes with NOESY

[nes-cgn]

When attempting to import the following NOESY (jcamp) by drag and drop, there is a crash: noesy.zip the report function that pops up in nmrium does not work, neither (I cannot copy the error message)

[lpatiny]

@nes-cgn The nucleus 2 is not specified.

We have NUC1 that is 1H but we don't have NUC2.

Is this normal ?

[lpatiny]

In fact in general I have no idea from the jcamp how to determine the 2 nucleus used in the 2D. I can not find this information in all the parameters. @djeanner do you know how to reliably now what are the 2 nucleus of the 2D from the jcamp ? You may have a look at the example given by Nils in this ticket.

[djeanner]

I'm no expert of jcamp, in particular 2D, but just searching for "1H" in the file for NOESY I found what I suppose to be the info about the nuclei more than twice:

.OBSERVE NUCLEUS= ^1H

...

$AXNAME=

$AXNUC= <1H>

... $$ Bruker specific parameters for F1 $$ ---------------------------------

$ACQT0= 0

$BF1= 600.2

$FnMODE= 5

$NUC1= <1H>

...

$AXNAME=

$AXNUC= <1H>

...

NTUPLES= nD NMR SPECTRUM

VAR_NAME= FREQUENCY1, FREQUENCY2, SPECTRUM

SYMBOL= F1, F2, Y

.NUCLEUS= , 1H

VAR_TYPE= INDEPENDENT, INDEPENDENT, DEPENDENT

VAR_FORM= AFFN, AFFN, ASDF

VAR_DIM= 512, 1024, 1024

UNITS= HZ, HZ, ARBITRARY UNITS

FACTOR= 11.3553215728855, 5.67768895348837, 1

FIRST= 5727.90220241547, 5808.2757994186, 575

LAST= -74.6671213290483, 0, 595

MIN= -74.6671213290483, 0, -341566861

MAX= 5727.90220241547, 5808.2757994186, 15804978

[lpatiny]

@djeanner If you have a 13C / 13C cosy kind experiment and you irradiate the 1H during the experiment.

Which parameters in the Bruker ACQUS would tell you that on both axis it is 13C ?

The problem in this noesy file:

##SYMBOL= F1, F2, Y
##.NUCLEUS= , 1H

Is that for F2 we know it is 1H but the nucleus for F1 has not been specified. It should be ##.NUCLEUS=1H , 1H

[djeanner]

I agree .nucleus should state all isotopes ! That’s the problem with redundancy we dint know where to read stuff. I would say use AXNUC. As for irradiation that is a difficult question!! During detection you can try to guess from pl12 pcpd etc. For F1 it is nearly impossible. I would guess from the pulseprogram name what category out of the classic! On Wed, Apr 28, 2021 at 18:59, Luc Patiny @.***> wrote:

@.***(https://github.com/djeanner) If you have a 13C / 13C cosy kind experiment and you irradiate the 1H during the experiment.

Which parameters in the Bruker ACQUS would tell you that on both axis it is 13C ?

The problem in this noesy file:

SYMBOL= F1, F2, Y

.NUCLEUS= , 1H

Is that for F2 we know it is 1H but the nucleus for F1 has not been specified. It should be ##.NUCLEUS=1H , 1H

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[lpatiny]

@djeanner thanks for your answer. At least I didn't miss something obvious. The NOESY problem is solved but we may still find some files that will yield problems.