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. 2023 May 25;71(22):8602–8612. doi: 10.1021/acs.jafc.2c07339

Table 4. 31P NMR Chemical Shift of Common Phosphorus-Containing Materials.

compound chemical Shift (ppm) reference
ortho-Phosphate (Q0)
85% H3PO4 0.0 universal
Na3PO4 13, 14.1, 14 Dupree et al. (1988),25 Ducel et al. (1994),26 Hayashi and Hayamizu (1989)33
Na3PO4·10H2O 7.8 Hayashi and Hayamizu (1989)33
Na3PO4·12H2O 7.8 Turner et al. (1986a)24
Na2HPO4 6.6 Turner et al. (1986a)24
Na2HPO4·7H2O 4.58 this study
Na[H2PO4] 3.37, 2.11 this study
NaH2PO4·H2O 2.3 Turner et al. (1986a)24
K3PO4 11.7, 12,5 Grimmer and Haubenreisser (1983),32 Hayashi and Hayamizu (1989)33
K3PO4·3H2O 11.3 Hayashi and Hayamizu (1989)33
K[H2PO4] 4.93 this study
KH2PO4 4.3 Turner et al. (1986a)24
K2HPO4·3H2O 2.1 Turner et al. (1986a)24
Ca3(PO4)2 3.0 Turner et al. (1986a)24
CaH(PO4) –0.6 Turner et al. (1986a)24
CaH(PO4) –1.6, −0.4, 1.4 Louati et al. (2005)27
CaH(PO4)·2H2O 1.6 Cheetham et al. (1986)23
CaH(PO4)·2H2O 1.35 Bak et al. (2001)29
Ca(H2PO4)2, site 1 –0.9 Cheetham et al. (1986)23
Ca(H2PO4)2, site 2 0.8 Cheetham et al. (1986)23
Ca[H2PO4]2 0.69, −3.77 this study
Ca(H2PO4)2·H2O, site 1 –5.3 Cheetham et al. (1986)23
Ca(H2PO4)2·H2O, site 2 –0.6 Cheetham et al. (1986)23
Pyro-Phosphate (Q1)
Na4P2O7, site 1 1.6, 1.3 Cheetham et al. (1986),23 Ducel et al. (1994)26
Na4P2O7, site 2 2.5 Cheetham et al. (1986)23
Na4[P2O7] 3.95, 3.47, 3.04, 2.65 this study
K4P2O7 0.9 Dupree et al. (1988)25
K4[P2O7] 2.04, 1.61, 1.24, 0.58, −0.07, −1.85, −3.11, −3.67 this study
a-Ca2P2O7, site 1 –7.8 Cheetham et al. (1986)23
a-Ca2P2O7, site 2 –10.7 Cheetham et al. (1986)23
b-Ca2P2O7, site 1 –6.3 Cheetham et al. (1986)23
b-Ca2P2O7, site 2 –7.8 Cheetham et al. (1986)23
b-Ca2P2O7, site 3 –9.1 Cheetham et al. (1986)23
b-Ca2P2O7, site 4 –10.0 Cheetham et al. (1986)23
Tripoly-Phosphate (Q1, Q2)
Na5P3O10, middle unit (Q2) –8.9 Ducel et al. (1994)26
Na5P3O10, end unit (Q1) –0.2 Ducel et al. (1994)26
Na5[P3O10] (Q1, Q2) 5.85, 2.21, −4.93, −6.54 this study
K5[P3O10] (Q1, Q2) 0.11, −2.83, −15.68, −18.0 this study
P3O8, middle unit (Q2) ∼−19 Maki et al. (2013)31
P3O8, end unit (Q1) ∼−6 Maki et al. (2013)31
Organic/Bio-Phosphorus
hydroxyapatite (Q1) ∼3.1 (broad signal) Thomsen et al. (1995)14
Ca hydroxyapatite (Q1) 2.81 Bak et al. (2001)29
phytates 4.4, 5.6 Frolich et al. (1988)17
bovine bone 2.57, 3.13 Bak et al. (2001)29
sugar phosphate 5.5 Belton et al. (1987)30
orthophosphate 4 Belton et al. (1987)30
creatine phosphate 0 Belton et al. (1987)30
g-phosphates of ATP –3 Belton et al. (1987)30
a-phosphates of ATP –7.5 Belton et al. (1987)30
b-phosphates of ATP –17 Belton et al. (1987)30
organic phosphorus compounds wide range Lara and Barron (2019)35