WORM Database
The WORM database is a comma separated values (CSV) file containing standard molal thermodynamic properties and equation of state parameters of solid, liquid, gaseous, and aqueous chemical species. Its formatting based on the one big table (OBIGT) database from Jeff Dick's CHNOSZ software package, with a few additional columns to enable aqueous speciation calculations. As such, many column descriptions below are adapted from CHNOSZ documentation
Column descriptions
The first thirteen columns are:
| name | Species name |
| abbrv | Species abbreviation |
| formula | Species formula |
| state | Species state, aqueous (aq), gaseous (gas), liquid (liq), or crystalline (cr). Mineral polymorphs are denoted by cr, cr2, cr3, etc. |
| ref1 | Primary source |
| ref2 | Secondary source |
| date | Date of data entry |
| E_units | Units of energy: cal or J |
| G | Standard molal Gibbs energy of formation from the elements (cal mol-1) |
| H | Standard molal enthalpy of formation from the elements (cal mol-1) |
| S | Standard molal entropy (cal mol-1 K-1) |
| Cp | Standard molal isobaric heat capacity (cal mol-1 K-1) |
| V | Standard molal volume (cm3 mol-1) |
For aqueous species, columns 14-21 contain parameters for the revised HKF (Helgeson Kirkham Flowers) equation of state:
| a1 | a1 * 10 (cal mol-1 bar-1) |
| a2 | a2 * 10-2 (cal mol-1) |
| a3 | a3 (cal K mol-1 bar-1) |
| a4 | a4 * 10-4 (cal mol-1 K) |
| c1 | c1 (cal mol-1 K-1) |
| c2 | c2 * 10-4 (cal mol-1 K) |
| omega | ω * 10-5 (cal mol-1) |
| z | Species charge |
For crystalline, liquid, and gaseous species, columns 14-21 contain coefficients for the heat capacity equation Cp = a + bT + cT-2 + dT-0.5 + eT2 + fTlambda
| a | a (cal K-1 mol-1) |
| b | b * 103 (cal K-2 mol-1) |
| c | c * 10-5 (cal K mol-1) |
| d | d (cal K-0.5 mol-1) |
| e | e * 105 (cal K-3 mol-1) |
| f | f (cal K-lambda-1 mol-1) |
| lambda | λ (exponent on the f term) |
| T | Temperature of phase transition or upper temperature limit of validity of extrapolation (K) |
Columns 22-27 enable aqueous speciation calculations.
| azero | å (in angstroms) Aqueous species hard core diameter, a parameter in the Debeye-Hückel B-dot equation (Helgeson 1969) used to calculate activity coefficients |
| neutral_ion_type | 0 or -1, where -1 means a calculated activity coefficient will be applied to a neutral aqueous species |
| dissrxn | For strict basis species, this is blank. For non-basis or auxiliary basis species, this is a balanced dissociation reaction into strict and/or auxiliary basis species. Negative and positive coefficients denote reactant and product reaction stoichiometry values, respectively. |
| tag | basis for strict basis species, aux for auxiliary basis species, refstate for elements in their reference state. Other tags include idealized and polymorph. |
| formula_ox | Oxidation states of each element in the chemical formula and their stoichiometry. Required for basis and auxiliary species. Optional for non-basis species. Used to suppress all redox reactions (if desired) involving specified elements (elements are defined when performing calculations with AqEquil on the WORM Portal). |
| category_1 | Category of the species. Used to exclude entire categories of species when performing speciation calculations, e.g., if aqueous organic molecules are not desired. Examples include inorganic_aq, organic_aq, inorganic_cr, and inorganic_gas |
| category_2 | A second category of the species. Like category_1, it can be used to exclude species during speciation calculations. |
It is possible to add new columns to the right of the datasheet to contain notes and metadata, or new categories to exclude species during aqueous speciation (like columns category_1 and category_2).
Database references
References keyed in ref1 and ref2 columns. Most of the contents of this table are reproduced from CHNOSZ documentation.
| key | author | year | citation | note | URL |
|---|---|---|---|---|---|
| AH97b | J. P. Amend and H. C. Helgeson | 1997 | J. Chem. Soc., Faraday Trans. 93, 1927-1941 | amino acids GHS | https://doi.org/10.1039/A608126F |
| AP01 | J. P. Amend and A. V. Plyasunov | 2001 | Geochim. Cosmochim. Acta 65, 3901-3917 | carbohydrates | https://doi.org/10.1016/S0016-7037(01)00707-4 |
| CS16 | P. A. Canovas III and E. L. Shock | 2016 | Geochim. Cosmochim. Acta 195, 293-322 | citric acid cycle metabolites | https://doi.org/10.1016/j.gca.2016.08.028 |
| CS16.1 | P. A. Canovas III and E. L. Shock | 2016 | Geochim. Cosmochim. Acta 195, 293-322 | citric acid species HKF a1--a4 parameters | https://doi.org/10.1016/j.gca.2016.08.028 |
| DLH06.1 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | amino acids HKF parameters | https://doi.org/10.5194/bg-3-311-2006 |
| DLH06.3 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | glycine, [Gly], and [UPBB] HKF parameters | https://doi.org/10.5194/bg-3-311-2006 |
| DLH06.4 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | methionine HKF parameters | https://doi.org/10.5194/bg-3-311-2006 |
| GKL02 | R. N. Goldberg et al. | 2002 | J. Phys. Chem. Ref. Data 31, 231-370 | glycine, diglycine, and triglycine (+1 and -1 ions) GHS | https://doi.org/10.1063/1.1416902 |
| HDNB78 | H. C. Helgeson, J. M. Delany et al. | 1978 | Am. J. Sci. 278A, 1-229 | data for minerals and phase transitions | https://www.worldcat.org/oclc/13594862 |
| HDNB78.1 | H. C. Helgeson, J. M. Delany et al. | 1978 | Am. J. Sci. 278A, 1-229 | litharge S, V, and Cp parameters | https://www.worldcat.org/oclc/13594862 |
| HDNB78.2 | H. C. Helgeson, J. M. Delany et al. | 1978 | Am. J. Sci. 278A, 1-229 | celestite V and Cp parameters | https://www.worldcat.org/oclc/13594862 |
| Hel85 | H. C. Helgeson | 1985 | Am. J. Sci. 285, 845-855 | ferrosilite and siderite | https://doi.org/10.2475/ajs.285.9.845 |
| HSS95 | J. R. Haas, E. L. Shock and D. C. Sassani | 1995 | Geochim. Cosmochim. Acta 59, 4329-4350 | complexes of rare earth elements | https://doi.org/10.1016/0016-7037(95)00314-P |
| JH85 | K. J. Jackson and H. C. Helgeson | 1985 | Econ. Geol. 80, 1365-1378 | Sn minerals | https://doi.org/10.2113/gsecongeo.80.5.1365 |
| Kel60 | K. K. Kelley | 1960 | U. S. Bureau of Mines Bull. 584 | gases Cp | https://www.worldcat.org/oclc/693388901 |
| Kel60.2 | K. K. Kelley | 1960 | U. S. Bureau of Mines Bull. 584 | iron Cp | https://www.worldcat.org/oclc/693388901 |
| Kel60.3 | K. K. Kelley | 1960 | U. S. Bureau of Mines Bull. 584 | gypsum Cp | https://www.worldcat.org/oclc/693388901 |
| Kit14 | N. Kitadai | 2014 | J. Mol. Evol. 78, 171-187 | glycine, diglycine, and triglycine (zwitterions and ions); diketopiperazine, [Gly] and [UPBB] groups | https://doi.org/10.1007/s00239-014-9616-1 |
| LA16 | D. E. LaRowe and J. P. Amend | 2016 | ISME J. 10, 1285-1295 | fatty acids, saccharides, and other species | https://doi.org/10.1038/ismej.2015.227 |
| LCT17 | A. R. Lowe, J. S. Cox and P. R. Tremaine | 2017 | J. Chem. Thermodynamics 112, 129-145 | adenine HKF parameters | https://doi.org/10.1016/j.jct.2017.04.005 |
| LD12.2 | D. E. LaRowe and J. M. Dick | 2012 | Geochim. Cosmochim. Acta 80, 70-91 | methionine GHS | https://doi.org/10.1016/j.gca.2011.11.041 |
| LH06a | D. E. LaRowe and H. C. Helgeson | 2006 | Geochim. Cosmochim. Acta 70, 4680-4724 | nucleic-acid bases, nucleosides, and nucleotides | https://doi.org/10.1016/j.gca.2006.04.010 |
| LH06a.1 | D. E. LaRowe and H. C. Helgeson | 2006 | Geochim. Cosmochim. Acta 70, 4680-4724 | citric acid and citrate | https://doi.org/10.1016/j.gca.2006.04.010 |
| LH06b | D. E. LaRowe and H. C. Helgeson | 2006 | Thermochim. Acta 448, 82-106 | Mg-complexed adenosine nucleotides (ATP), NAD, and NADP | https://doi.org/10.1016/j.tca.2006.06.008 |
| MGN03 | J. Majzlan, K.-D. Grevel and A. Navrotsky | 2003 | Am. Mineral. 88, 855-859 | goethite, lepidocrocite, and maghemite GHS | https://doi.org/10.2138/am-2003-5-614 |
| MS97 | T. M. McCollom and E. L. Shock | 1997 | Geochim. Cosmochim. Acta 61, 4375-4391 | MgSO4, NaSO4-, and HCl | https://doi.org/10.1016/S0016-7037(97)00241-X |
| MS97.1 | T. M. McCollom and E. L. Shock | 1997 | Geochim. Cosmochim. Acta 61, 4375-4391 | sulfur | https://doi.org/10.1016/S0016-7037(97)00241-X |
| MS97.2 | T. M. McCollom and E. L. Shock | 1997 | Geochim. Cosmochim. Acta 61, 4375-4391 | aqueous HCl | https://doi.org/10.1016/S0016-7037(97)00241-X |
| MS99 | W. M. Murphy and E. L. Shock | 1999 | Rev. Mineral. Geochem. 38, 221-253 | actinides | http://rimg.geoscienceworld.org/content/38/1/221 |
| Nor13 | D. K. Nordstrom | 2013 | Proced. Earth Plan. Sc. 7, 624-627 | portlandite | https://doi.org/10.1016/j.proeps.2013.03.140 |
| OBIGT.1 | J. M. Dick | 2017 | OBIGT database in CHNOSZ | GHS (Tr) of the phase that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the phases that are stable at higher temperatures. | http://chnosz.net |
| Pan70 | L. B. Pankratz | 1970 | U. S. Bureau of Mines Report of Investigations 7430 | chlorargyrite | https://www.worldcat.org/oclc/14154245 |
| PB82 | L. N. Plummer and E. Busenberg | 1982 | Geochim. Cosmochim. Acta 46, 1011-1040 | aragonite and calcite | https://doi.org/10.1016/0016-7037(82)90056-4 |
| PK70 | L. B. Pankratz and E. G. King | 1970 | U. S. Bureau of Mines Report of Investigations 7435 | bornite and chalcopyrite | https://www.worldcat.org/oclc/14154292 |
| PS01 | A. V. Plyasunov and E. L. Shock | 2001 | Geochim. Cosmochim. Acta 65, 3879-3900 | aqueous nonelectrolytes | https://doi.org/10.1016/S0016-7037(01)00678-0 |
| RA87 | E. J. Reardon and D. K. Armstrong | 1987 | Geochim. Cosmochim. Acta 51, 63-72 | celestite GHS | https://doi.org/10.1016/0016-7037(87)90007-X |
| RHF78 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | chlorargyrite | https://doi.org/10.3133/b1452 |
| RHF78.2 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | iron | https://doi.org/10.3133/b1452 |
| RHF78.3 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | gibbsite GHS | https://doi.org/10.3133/b1452 |
| RHF78.4 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | rutile and titanite | https://doi.org/10.3133/b1452 |
| SH88 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | ionic species | https://doi.org/10.1016/0016-7037(88)90181-0 |
| SH88.1 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | values of GHS | https://doi.org/10.1016/0016-7037(88)90181-0 |
| SH88.2 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | H2AsO3- | https://doi.org/10.1016/0016-7037(88)90181-0 |
| SH88.3 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | Ag+ | https://doi.org/10.1016/0016-7037(88)90181-0 |
| SH88.4 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | K+, Na+, Ca+2, Mg+2, Cl-, and OH- | https://doi.org/10.1016/0016-7037(88)90181-0 |
| SH90 | E. L. Shock and H. C. Helgeson | 1990 | Geochim. Cosmochim. Acta 54, 915-945 | organic species | https://doi.org/10.1016/0016-7037(90)90429-O |
| Sho93.1 | E. L. Shock | 1993 | Geochim. Cosmochim. Acta 57, 3341-3349 | carbon monoxide and ethylene | https://doi.org/10.1016/0016-7037(93)90542-5 |
| Sho95 | E. L. Shock | 1995 | Am. J. Sci. 295, 496-580 | carboxylic acids | https://doi.org/10.2475/ajs.295.5.496 |
| SHS89 | E. L. Shock, H. C. Helgeson and D. A. Sverjensky | 1989 | Geochim. Cosmochim. Acta 53, 2157-2183 | inorganic neutral species | https://doi.org/10.1016/0016-7037(89)90341-4 |
| SHS89.1 | E. L. Shock, H. C. Helgeson and D. A. Sverjensky | 1989 | Geochim. Cosmochim. Acta 53, 2157-2183 | SiO2 | https://doi.org/10.1016/0016-7037(89)90341-4 |
| SK95 | E. L. Shock and C. M. Koretsky | 1995 | Geochim. Cosmochim. Acta 59, 1497-1532 | metal-organic acid complexes | https://doi.org/10.1016/0016-7037(95)00058-8 |
| SLOP16.3 | E. L. Shock et al. | 2016 | slop16.dat computer data file | formaldehyde: "Entropy corrected to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote i in table 2 of @SS93." | https://doi.org/10.5281/zenodo.2630820 |
| SLOP16.5 | E. L. Shock et al. | 2016 | slop16.dat computer data file | n-octanoate: "Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote ab in table 4 of @Sho95." | https://doi.org/10.5281/zenodo.2630820 |
| SLOP16.7 | E. L. Shock et al. | 2016 | slop16.dat computer data file | hexanol, heptanol, and octanol: "Minor differences in Gibbs energy, entropy, ω, a1, a2, a3, a4 and c1 values compared to @SH90." | https://doi.org/10.5281/zenodo.2630820 |
| SLOP98.10 | E. L. Shock et al. | 1998 | slop98.dat computer data file | "Corrected values based on data from @HSS95 " | http://geopig.asu.edu/?q=tools |
| SLOP98.11 | E. L. Shock et al. | 1998 | slop98.dat computer data file | "Data and parameters as used by @MS97. " | http://geopig.asu.edu/?q=tools |
| SLOP98.2 | E. L. Shock et al. | 1998 | slop98.dat computer data file | daphnite; "Gf and Hf from @SS93a TMM" | http://geopig.asu.edu/?q=tools |
| SLOP98.8 | E. L. Shock et al. | 1998 | slop98.dat computer data file | "These data were used in @SK95, but were not tabulated in the paper." | http://geopig.asu.edu/?q=tools |
| SM93 | E. L. Shock and W. B. McKinnon | 1993 | Icarus 106, 464-477 | CO, HCN, urea | https://doi.org/10.1006/icar.1993.1185 |
| SPRONS92.2 | H. C. Helgeson et al. | 1992 | sprons92.dat computer data file | Ca-bearing minerals; "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 " | |
| SS93 | M. D. Schulte and E. L. Shock | 1993 | Geochim. Cosmochim. Acta 57, 3835-3846 | aldehydes | https://doi.org/10.1016/0016-7037(93)90337-V |
| SS98a | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | platinum-group ions and complexes | https://doi.org/10.1016/S0016-7037(98)00049-0 |
| SS98a.1 | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | platinum-group solids | https://doi.org/10.1016/S0016-7037(98)00049-0 |
| SS98a.2 | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | Rh+3 | https://doi.org/10.1016/S0016-7037(98)00049-0 |
| SS98a.3 | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | Pd+2 and Pt+2 and their complexes | https://doi.org/10.1016/S0016-7037(98)00049-0 |
| SSB97 | E. L. Shock, D. C. Sassani and H. Betz | 1997 | Geochim. Cosmochim. Acta 61, 4245-4266 | uranium species | https://doi.org/10.1016/S0016-7037(97)00240-8 |
| SSB97.1 | E. L. Shock, D. C. Sassani and H. Betz | 1997 | Geochim. Cosmochim. Acta 61, 4245-4266 | uraninite | https://doi.org/10.1016/S0016-7037(97)00240-8 |
| SSH97 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | metal complexes | https://doi.org/10.1016/S0016-7037(97)00009-4 |
| SSH97.1 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | Au(HS)2- and Ag(HS)2- | https://doi.org/10.1016/S0016-7037(97)00009-4 |
| SSH97.2 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | HSiO3- | https://doi.org/10.1016/S0016-7037(97)00009-4 |
| SSH97.3 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | Au-, Ag-, Cu- and Zn-chloride complexes | https://doi.org/10.1016/S0016-7037(97)00009-4 |
| SSH97.4 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | Zn-acetate complexes | https://doi.org/10.1016/S0016-7037(97)00009-4 |
| SSH97.5 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | NaHSiO3, CaHSiO3+, and MgHSiO3+ | https://doi.org/10.1016/S0016-7037(97)00009-4 |
| SSWS97 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | aqueous ions and hydroxide complexes | https://doi.org/10.1016/S0016-7037(96)00339-0 |
| SSWS97.1 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | zincite and litharge | https://doi.org/10.1016/S0016-7037(96)00339-0 |
| SSWS97.2 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | Au+ and Cu+ | https://doi.org/10.1016/S0016-7037(96)00339-0 |
| SSWS97.3 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | arsenate and arsenite species | https://doi.org/10.1016/S0016-7037(96)00339-0 |
| SSWS97.4 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | Al+3 and Al-hydroxide complexes | https://doi.org/10.1016/S0016-7037(96)00339-0 |
| SSWS97.5 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | Zn+2 and Zn-hydroxide complexes | https://doi.org/10.1016/S0016-7037(96)00339-0 |