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The characterization of this type of complex by using solid <jats:sup>31<\/jats:sup>P\u2005NMR in several fertilizers, based on single superphosphate (SSP) and triple superphosphate (TSP) matrices, yielded surprising and unexpected trends in the intensity and fine structure of the <jats:sup>31<\/jats:sup>P\u2005NMR peaks. Computational chemistry methods allowed the characterization of phosphate\u2013calcium\u2013humate complexes in both SSP and TSP matrices, but also predicted the formation of a stable sulfate\u2013calcium\u2013humate complex in the SSP fertilizers, which has not been described previously. The stability of this complex has been confirmed by using ultrafiltration techniques. Preference towards the humic substance for the sulfate\u2013metal phase in SSP allowed the explanation of the opposing trends that were observed in the experimental <jats:sup>31<\/jats:sup>P\u2005NMR spectra of SSP and TSP samples. Additionally, computational chemistry has provided an assignment of the <jats:sup>31<\/jats:sup>P\u2005NMR signals to different phosphate ligands as well as valuable information about the relative strength of the phosphate\u2013calcium interactions within the crystals.<\/jats:p>","DOI":"10.1002\/cssc.201300024","type":"journal-article","created":{"date-parts":[[2013,5,13]],"date-time":"2013-05-13T16:34:38Z","timestamp":1368462878000},"page":"1245-1251","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Structural Characterization of Anion\u2013Calcium\u2013Humate Complexes in Phosphate\u2010based Fertilizers"],"prefix":"10.1002","volume":"6","author":[{"given":"Roberto","family":"Baigorri","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Oscar","family":"Urrutia","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Javier","family":"Erro","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marcos","family":"Mandado","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ignacio","family":"P\u00e9rez\u2010Juste","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jos\u00e9 Mar\u00eda","family":"Garcia\u2010Mina","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2013,5,13]]},"reference":[{"key":"e_1_2_5_1_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-656445-7.50005-X"},{"key":"e_1_2_5_2_2","doi-asserted-by":"publisher","DOI":"10.1038\/382445a0"},{"key":"e_1_2_5_3_2","volume-title":"Humus Chemistry: Genesis, Composition, Reactions","author":"Stevenson F. 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