Automatic variable definition

Automatically define variables?

No variables have been defined for iteration

Delete

Close

Hide Structure or Close File ?

Hide Molecule or Close File ?

Guestimating parameters

Reading fragment list

Hide or Delete Structure ?

Hide or Delete Molecule ?

Structure

Generating Peak List

Analyzing system

Spectrum Calculation

Sorting

Exchange Calculation

Preparing for Exchange

Evaluating Trace

Free Variable

Fix Variable

…Space Group %s…

Frequency (ppm)

Frequency (Hz)

 (linked) 

Making EPSF file of spectrum: 

Copy * %1d

%4.2lf Hz

%5.3lf ppm

Ungroup

Group

Descending

Ascending

(Hz)

(ppm)

Repeat units:

(initializing)

Residual

Point

Cycle

Trial

Direct Coupling

Baseline Cos(2)

Baseline Sin(2)

Baseline Cos(1)

Baseline Sin(1)

Baseline Tilt

Baseline Height

Phase(1)

Phase(0)

Cos2

Sin2

Cos1

Sin1

BsTl

BsHt

Phs1

Phs0

MoleculeIterate

MoleculeConcentration

MoleculeRepeatCount

 ... Drag to expand spectrum ... 

 ... Drag to shift spectrum ... 



Writing gSPG spectrum file %s (%s)


Hz Units

ppm Units

Printing spectrum: 

Copying spectrum: 

(final residual =

Error analysis - solution

Error analysis (final residual =

singular values have been excluded!

Note: the lowest

Variance-Covariance matrix (in SCALED variables)

   ------ 

--------- 

Singular value decomposition (in SCALED variable)

 -- -------- -------- -------- -------- -------------------------------------

  # Name       Value    Error    Scale  Description

      Its final value was

      peaks inside the iteration window(s).

Note: a penalty function has been used to keep

Note: this problem is ill-conditioned; see the SVD analysis below for details

No error analysis possible - all variables are completely undetermined!

  --  --------  --------  ------  ------

   #    Fcalc     Fobs     Icalc   Iobs

MHz

units

  Fixed 

Variable

 #   Name  # n   

Mol  Nucl  Group  

# n

Name

Group

>>> Iteration completed



>>> Starting on new trial solution



>>> Starting on new cycle



>>> User switched to next cycle



>>> Iteration aborted by user



>>> Iteration interrupted by user



and

Concentration

Rate constant

Coupling

LineWidth

Nuclei

Nucleus

Shift

 -- -------- -------- -------- -------------------------------------

  # Name       Value    Scale  Description

Variable values and descriptions

>>> Starting Assignment Iteration

>>> Starting Full-Lineshape Iteration

Log

Hide Log

Show Log

Vert Size

Hor Size

in

Moving Spectrum…

Expanding Spectrum…

Parameters

Variables

Copy Permutations

Copy Assignments

Copy Spectrum

Copy Molecule

Copy…

Iterate:

   Rate:

 (inc) 

No

Yes

Initializing…

Gradient

Gradients

Function Value

(peak positions & intensities)

(peak positions)

NOT Assigned

Assg

Calc

Obs

W(1/2)

cm

Scale

Axis

ppm

Hz

Permutations

Assignments for

Assignments

Molecule

Experimental Spectrum:

(untitled)

Save Trace As:

Window

(none)

To (Hz)

To (ppm)

From (Hz)

From (ppm)