##TITLE=              31P MAS NMR spectrum of calcined and rehydrated AlPO-34
##JCAMP-DX=           5.01
##DATA TYPE=          NMR SPECTRUM
##DATA CLASS=         XYDATA
##ORIGIN=             Tuel et al. J. Phys. Chem. B, 104, 5697-5705 (2000) Figure 5a
##OWNER=              Digitized and processed by Brouwer Lab, Redeemer University
##LONG DATE=          2020/07/20 10:01:39
##SOURCE REFERENCE=   CHA-31P-Tuel-2000-rehydrated
##DATA PROCESSING=    Spectrum digitized with WebPlotDigitizer and deconvoluted with Mathematica notebook

$$Sample information 
##NAMES=              CHA
##NAMES=              AlPO-34
##NAMES=              AlPO-CHA
##SAMPLE DESCRIPTION= AlPO-34, calcined, hydrated

$$Bibliographic information 
##$AUTHORS=           Tuel, A., Caldarelli, S., Meden, A., McCusker, L.B., Baerlocher, C., Ristic, A., Rajic, N., Mali, G., Kaucic, V.
##$TITLE=             NMR characterization and rietveld refinement of the structure of rehydrated AlPO4-34
##$JOURNAL=           Journal of Physical Chemistry B
##$VOLUME=            104
##$PAGES=             5697-5705
##$YEAR=              2000
##$DOI=               10.1021/jp000455a
##$FIGURE=            Figure 5a

$$Peak information    (Positions in ppm, Relative peak areas, Peak widths in ppm, Lorentzian/Gaussian shape parameter)
##$NUM PEAKS=         6
##$PEAK LABELS=        P5         P3/P4      P4/P3      P2         P6         P1        
##$PEAK TSITES=        T1         T1         T1         T1         T1         T1        
##$PEAK POSITIONS=    -28.1747   -26.7116   -26.0365   -24.5477   -22.4609   -21.212    
##$PEAK AREAS=         1.         1.         1.         1.         1.         1.        
##$PEAK WIDTHS=        1.52105    1.43524    1.21569    1.56074    1.97561    1.77561   
##$PEAK SHAPES=        0.5045     0.5045     0.5045     0.5045     0.5045     0.5045    
##$NUMBERING REF=     Tuel et al. J. Phys. Chem. B, 104, 5697-5705 (2000)
##$ASSIGN REF=        Tuel et al. J. Phys. Chem. B, 104, 5697-5705 (2000) Tables 2 and 5
##$ASSIGN METHOD=     average bond angles, 2D correlation NMR
##$COMMENT=           Peak assignments are those reported by Tuel et al, but should probably be considered tentative since they are based on local geometry around P atoms determined from PXRD

$$Spectrum acquisition information 
##.OBSERVE NUCLEUS=   ^31P
##.OBSERVE FREQUENCY= 161.2
##.PULSE SEQUENCE=    single pulse
##.MAS FREQUENCY=     14000

$$Spectrum data information 
##XUNITS=             PPM
##YUNITS=             ARBITRARY UNITS
##FIRSTX=             -16.8                 
##LASTX=              -35.7                 
##XFACTOR=            1
##YFACTOR=            1
##NPOINTS=            190
##FIRSTY=              0.00984              

$$Spectrum data
##XYDATA=             (X++(Y..Y))
 -16.8                0.00984              
 -16.9                0.00985              
 -17.                 0.01017              
 -17.1                0.01063              
 -17.2                0.01017              
 -17.3                0.00873              
 -17.4                0.00665              
 -17.5                0.00479              
 -17.6                0.00444              
 -17.7                0.00550              
 -17.8                0.00774              
 -17.9                0.01010              
 -18.                 0.01112              
 -18.1                0.01105              
 -18.2                0.01040              
 -18.3                0.00997              
 -18.4                0.01053              
 -18.5                0.01172              
 -18.6                0.01289              
 -18.7                0.01343              
 -18.8                0.01341              
 -18.9                0.01355              
 -19.                 0.01430              
 -19.1                0.01571              
 -19.2                0.01875              
 -19.3                0.02245              
 -19.4                0.02662              
 -19.5                0.03212              
 -19.6                0.03896              
 -19.7                0.04913              
 -19.8                0.06211              
 -19.9                0.07693              
 -20.                 0.09478              
 -20.1                0.11736              
 -20.2                0.14508              
 -20.3                0.18012              
 -20.4                0.22325              
 -20.5                0.27206              
 -20.6                0.32170              
 -20.7                0.37229              
 -20.8                0.42187              
 -20.9                0.47047              
 -21.                 0.51342              
 -21.1                0.54932              
 -21.2                0.57713              
 -21.3                0.59981              
 -21.4                0.61596              
 -21.5                0.62673              
 -21.6                0.63104              
 -21.7                0.63097              
 -21.8                0.62798              
 -21.9                0.62488              
 -22.                 0.62142              
 -22.1                0.61660              
 -22.2                0.61053              
 -22.3                0.60121              
 -22.4                0.58779              
 -22.5                0.57058              
 -22.6                0.54593              
 -22.7                0.51490              
 -22.8                0.48341              
 -22.9                0.44747              
 -23.                 0.41156              
 -23.1                0.38131              
 -23.2                0.36021              
 -23.3                0.34747              
 -23.4                0.34570              
 -23.5                0.35544              
 -23.6                0.37606              
 -23.7                0.40553              
 -23.8                0.44182              
 -23.9                0.48103              
 -24.                 0.52016              
 -24.1                0.55804              
 -24.2                0.58808              
 -24.3                0.60873              
 -24.4                0.61717              
 -24.5                0.61670              
 -24.6                0.60856              
 -24.7                0.59559              
 -24.8                0.58186              
 -24.9                0.56870              
 -25.                 0.56041              
 -25.1                0.56166              
 -25.2                0.57901              
 -25.3                0.61119              
 -25.4                0.65502              
 -25.5                0.71117              
 -25.6                0.77330              
 -25.7                0.83793              
 -25.8                0.90461              
 -25.9                0.97087              
 -26.                 1.02967              
 -26.1                1.07522              
 -26.2                1.097                
 -26.3                1.09894              
 -26.4                1.07986              
 -26.5                1.04673              
 -26.6                1.0022               
 -26.7                0.94730              
 -26.8                0.89516              
 -26.9                0.84487              
 -27.                 0.79249              
 -27.1                0.74273              
 -27.2                0.70587              
 -27.3                0.67946              
 -27.4                0.66646              
 -27.5                0.66273              
 -27.6                0.66514              
 -27.7                0.66903              
 -27.8                0.67058              
 -27.9                0.66771              
 -28.                 0.66038              
 -28.1                0.64863              
 -28.2                0.62860              
 -28.3                0.59955              
 -28.4                0.56622              
 -28.5                0.52647              
 -28.6                0.48446              
 -28.7                0.44296              
 -28.8                0.40052              
 -28.9                0.35779              
 -29.                 0.31916              
 -29.1                0.28248              
 -29.2                0.25006              
 -29.3                0.22233              
 -29.4                0.20050              
 -29.5                0.18236              
 -29.6                0.16862              
 -29.7                0.15599              
 -29.8                0.14350              
 -29.9                0.13104              
 -30.                 0.12111              
 -30.1                0.11400              
 -30.2                0.10797              
 -30.3                0.10183              
 -30.4                0.09612              
 -30.5                0.09067              
 -30.6                0.08603              
 -30.7                0.08209              
 -30.8                0.07840              
 -30.9                0.07472              
 -31.                 0.07103              
 -31.1                0.06692              
 -31.2                0.06303              
 -31.3                0.05945              
 -31.4                0.05578              
 -31.5                0.05248              
 -31.6                0.05011              
 -31.7                0.04711              
 -31.8                0.04405              
 -31.9                0.04184              
 -32.                 0.04018              
 -32.1                0.03839              
 -32.2                0.03644              
 -32.3                0.03363              
 -32.4                0.03097              
 -32.5                0.02866              
 -32.6                0.02662              
 -32.7                0.02558              
 -32.8                0.02400              
 -32.9                0.02188              
 -33.                 0.01979              
 -33.1                0.01764              
 -33.2                0.01645              
 -33.3                0.01608              
 -33.4                0.01605              
 -33.5                0.01526              
 -33.6                0.01394              
 -33.7                0.01267              
 -33.8                0.01124              
 -33.9                0.01047              
 -34.                 0.01066              
 -34.1                0.01073              
 -34.2                0.00994              
 -34.3                0.00823              
 -34.4                0.00666              
 -34.5                0.00483              
 -34.6                0.00283              
 -34.7                0.00248              
 -34.8                0.00337              
 -34.9                0.00422              
 -35.                 0.00553              
 -35.1                0.00658              
 -35.2                0.00694              
 -35.3                0.00634              
 -35.4                0.00516              
 -35.5                0.00461              
 -35.6                0.00450              
 -35.7                0.00450              
##END=
