Notes on HSQC_fb

1. This is the first time I've tried this on the avance500. Some difference I know of:

HLn is now PLn
TPn is now SPn
tuning now done using atmm instead of wobb command. Adjust in window at console instead of by the preamp.
3D grad shim should be available.

2. Andy did a prior hsqc to check out the setup of the avance500.

It's in ref, dataset hsqc_fb.
He used 13C decoupling and flipback.
Used freqlist ca_co.ref; one of these give the actual carbon frequency he used? The pulse program claims that there should be two values in the frequency list, but I can't make sense of his saved parameters. Also the 3 SF0 values posted in the dataset are internally inconsistent.
He has nuc2 as 13C and 3 as 15 N (isn't that backwards from what I expected?); p7 Nitrogen pulse is clearly given on f3.

From pulse program:
;Proton settings - Set carrier to H2O (ca 4.7 ppm)
;p1    - square 90 1H @ pl1, for excitation, typically p1 = 8.9u @ pl1 = -2dB
;p2    - square 90 1H @ pl1, for watergate, typically p2 = 1000u @ pl2 = +39.0dB
;p3    - shaped 90 1H @ sp0, for water flipback, typically p3 = 2m @ sp0 = +38.5
;         "spnam0 seduce1.jc", "spoffs0 0"

;Nitrogen settings - Set carrier to amide center (ca. 118 ppm)
;p7 - square 90 15N @ pl7, for excitation, typically p7 = 45u @ pl1 = -3.1dB
;pcpd3 - square 90 15N @ pl3, for cpd, typically pcpd3 = 200u @ pl3 = +10.0

;The following is only necessary if CARBON_LABEL is defined
;13C pulses - carrier is set according to fqlist1 frequency list
;             chose/edit in ased, should have two values,
;             first is CA (56 ppm), second is CO (176 ppm)
;p5     - square 90 13C @ pl5, for excitation, p5 must equal 28.7u, typically pl5 = +2.6

His actual pulses:

p1 8.9u @ PL1=-2 dB
p2 = 1015u @ PL2=39 dB
p3 = 2025u @ sp0=38.5 dB
p5 = 28.7u @ PL5=2.6 dB
p7 = 45u @ PL7 = -3.1 dB ; the PL1 indication in the comments must be wrong.
pcd3 = 200u @ PL3 = 10 dB

SF01 = 500.1323524 These all appear to be slightly wrong. rework from the posted DSS H value.
SF02 = 125.7644958
SF03 = 50.6837118

Conflict: pulse program says use frqlist1 (sic fq1list) = 56, 176 (these are ppm, fq1list
has actual frequencies).
By my calculation below, the two values in fq1list should be:
125.7644958 (56 ppm)
125.77958311 (176 ppm)

Assuming 125.7644958 is really 56 ppm then
(125.7644958 - x)/x = 56 ppm
x = 125.7644958/1.000056 = 125.7574498155633 = carbon ref.
dss H ref = 125.7574498155633 / 0.251449530 = 500.1299855902029
SF01 in ppm would then be (500.1323524 - 500.12998559)/500.12998559 = 4.7323, which may be a temp that Andy actually used. It would correspond to 29 C.
The second freq in the list (176 ppm) would be:
(x-125.7574498)/125.7574498 = 0.000176 = (0.000176 * 125.7574498)+125.7574498
=125.77958311

N standard should be 500.12998559 * 0.10132918 = 50.67776133
(50.67776133 * 0.000118) + 50.67776133 = 50.6837413, which is close, but not what's set.

Working backwards: 50.6837118/1.000118 = 50.67773096
50.67773095/0.10132918 = 500.1296857 = H DSS ref.
(500.1323524 - 500.1296857)/500.1296857 = 5.332017ppm, which seems unlikely to be a value that Andy set on purpose.

But dataset says uses ca_co.ref = O 125.76 4495.8 19712.5, there's also a file left in the
dataset directory named fq0list with these values?
Then again F2LIST referred in the dss calibration tutorial just has <2222222222> and item 2
in FQ1LIST is 125.76; SFO2 as set is somehow a combination of numbers 2 and 3 in ca_co.ref.
Claims ased somehow clarifies this.

OK, the command to set up such a list is edlist
O 125.76 means that the next two values are frequencies calculated as offsets from 125.76
125.7644958 and 125.7797125 are the two frequencies set in the list.
I wonder if the problem isn't a typo, and it's supposed to be 52 and 176 ppm?

/u/prog/docu/english/xwinproc/pdf/
F2LIST is for amx only
For the old hsqc datasets on taken on the amx, F2LIST is set to ca_co.ref with these same contents???
FQ1LIST is for avance machines only.
Command is fqx:fy to use current position in FQxLIST and set to channel fy.
NS was 8.
TD was 2048

As for the "optional" phcor settings, I'm going to ignore them. I have no criteria to claim that relative phases I'd measure 1 degree differently from the automatic phase correction
are more accurate than what the machine determined.