1054 147 15155 3 48294 document 15155 Fig1_EOS_MD_vs_Mantegazzi_vs_Potter_v2.agr text/plain aaa5f5e049a84dd4d399a0e08f2b514a MD5 23679 2021-07-28 10:54:11 https://researchdata.bath.ac.uk/1054/1/Fig1_EOS_MD_vs_Mantegazzi_vs_Potter_v2.agr 1054 1 1 text/plain other Figure 1 shows the equation of state for a solution of 5 molal NaCl in D2O. en public cc_by

Fig1_EOS_MD_vs_Mantegazzi_vs_Potter_v2.agr

data 15156 4 48296 document 15156 Fig2_Fofq_Ti-Zr_cell_v3.agr text/plain 463fe34d44631df5090429ca001d926f MD5 289301 2021-07-28 10:55:23 https://researchdata.bath.ac.uk/1054/2/Fig2_Fofq_Ti-Zr_cell_v3.agr 1054 2 2 text/plain other Figure 2 shows the total structure factors F(Q) for solutions of 5 molal (a) Na^{nat}Cl in D2O and (b) Na^{37}Cl in D2O. en public cc_by

Fig2_Fofq_Ti-Zr_cell_v3.agr

data 15157 4 48298 document 15157 Fig3_Fofq_PE_press_v4.agr text/plain cfd0cc26fdaa66ceaac95380aa79bd9a MD5 314379 2021-07-28 10:56:51 https://researchdata.bath.ac.uk/1054/3/Fig3_Fofq_PE_press_v4.agr 1054 3 3 text/plain other Figure 3 shows the total structure factors F(Q) for solutions of 5 molal (a) Na^{35}Cl in D2O and (b) Na^{mix}Cl in D2O. en public cc_by

Fig3_Fofq_PE_press_v4.agr

data 15158 3 48300 document 15158 Fig4_Gofr_v4.agr text/plain a5b0bdfc93578f99419739266360b5e8 MD5 618606 2021-07-28 10:57:57 https://researchdata.bath.ac.uk/1054/4/Fig4_Gofr_v4.agr 1054 4 4 text/plain other Figure 4 shows the total pair-distribution functions G(r) for solutions of 5 molal (a) Na^{35}Cl in D2O and (b) Na^{nat}Cl in D2O. en public cc_by

Fig4_Gofr_v4.agr

data 15159 3 48302 document 15159 Fig5_Delta_fofq_v6.agr text/plain 09eba8400b8ef21b1ab6693f910cd0ee MD5 361633 2021-07-28 10:58:50 https://researchdata.bath.ac.uk/1054/5/Fig5_Delta_fofq_v6.agr 1054 5 5 text/plain other Figure 5 shows the difference functions Delta F_{Cl}(Q) for solutions of 5 molal NaCl in D2O as measured using (a) the PE press or (b) the Ti-Zr cell. en public cc_by

Fig5_Delta_fofq_v6.agr

data 15160 5 48304 document 15160 Fig6_Delta_gofr_Ti-Zr_cell_v3.agr text/plain d54422ced32b04d7911b11c63c9a3b2c MD5 409506 2021-07-28 10:59:40 https://researchdata.bath.ac.uk/1054/6/Fig6_Delta_gofr_Ti-Zr_cell_v3.agr 1054 6 6 text/plain other Figure 6 shows the difference functions Delta G_{Cl}(r) for solutions of 5 molal NaCl in D2O as measured using the Ti-Zr cell. en public cc_by

Fig6_Delta_gofr_Ti-Zr_cell_v3.agr

data 15161 3 48306 document 15161 Fig7_Delta_gofr_PE_press_v4.agr text/plain a87ac8df498b89e269d5fa72ec1a344b MD5 428765 2021-07-28 11:01:47 https://researchdata.bath.ac.uk/1054/7/Fig7_Delta_gofr_PE_press_v4.agr 1054 7 7 text/plain other Figure 7 shows the difference functions Delta G_{Cl}(r) for solutions of 5 molal NaCl in D2O as measured using the Paris-Edinburgh press. en public cc_by

Fig7_Delta_gofr_PE_press_v4.agr

data 15162 4 48308 document 15162 Fig8_Delta_gofr_focus_v2.agr text/plain 2bf8793058531c76529e870b87244825 MD5 158154 2021-07-28 11:02:50 https://researchdata.bath.ac.uk/1054/8/Fig8_Delta_gofr_focus_v2.agr 1054 8 8 text/plain other Figure 8 shows the dependence of the difference function Delta G_{Cl}(r)-Delta G_{Cl}(0) on (a) temperature at 0.1 kbar versus (b) pressure at 423 K for a solution of 5 molal NaCl in D2O as measured using the Ti-Zr cell. en public cc_by

Fig8_Delta_gofr_focus_v2.agr

data 15163 5 48310 document 15163 Fig9_Cl-X_gofrs_v3.agr text/plain 0cd74213b861d791c141635b896f7c50 MD5 129230 2021-07-28 11:03:57 https://researchdata.bath.ac.uk/1054/9/Fig9_Cl-X_gofrs_v3.agr 1054 9 9 text/plain other Figure 9 shows the dependence of the simulated partial pair-distribution functions g_{ClD}(r) and g_{ClO}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

Fig9_Cl-X_gofrs_v3.agr

data 15165 5 48315 document 15165 Fig11_solvation_BAD_v4.agr text/plain 9699200f745fcbc6133fb69b6c279c4f MD5 380326 2021-07-28 11:07:02 https://researchdata.bath.ac.uk/1054/11/Fig11_solvation_BAD_v4.agr 1054 11 11 text/plain other Figure 11 shows the dependence of the simulated Cl-D-D, Cl-O-D and Na-O-M bond-angle distributions on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

Fig11_solvation_BAD_v4.agr

data 15166 6 48317 document 15166 Fig13_Na-X_gofrs_v3.agr text/plain bcd19231ed862dc6a432506930a5abf7 MD5 130247 2021-07-28 11:07:59 https://researchdata.bath.ac.uk/1054/12/Fig13_Na-X_gofrs_v3.agr 1054 12 12 text/plain other Figure 13 shows the dependence of the simulated partial pair-distribution functions g_{NaO}(r) and g_{NaD}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

Fig13_Na-X_gofrs_v3.agr

data 15167 5 48319 document 15167 Fig14_Na-Cl_gofrs_v3.agr text/plain 02d2d7f907da05e185ea5ac608ca13c1 MD5 189406 2021-07-28 11:08:52 https://researchdata.bath.ac.uk/1054/13/Fig14_Na-Cl_gofrs_v3.agr 1054 13 13 text/plain other Figure 14 shows the dependence of the simulated partial pair-distribution functions g_{NaCl}(r), g_{NaNa}(r) and g_{ClCl}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

Fig14_Na-Cl_gofrs_v3.agr

data 15168 6 48321 document 15168 Fig15_Na-Cl_speciation.agr text/plain c0f4e3824492edd5e6d6671ece22e8cc MD5 44740 2021-07-28 11:09:57 https://researchdata.bath.ac.uk/1054/14/Fig15_Na-Cl_speciation.agr 1054 14 14 text/plain other Figure 15 shows the dependence of the fraction of Na^+ ions with zero, one, two or three nearest-neighbor Cl^- ions, as obtained from the simulations, on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

Fig15_Na-Cl_speciation.agr

data 15169 7 48323 document 15169 Fig16_NaNa_pairing_T.agr text/plain a4901f4d6bb44d5a3e8059c5d9c5e3cc MD5 34273 2021-07-28 11:10:51 https://researchdata.bath.ac.uk/1054/15/Fig16_NaNa_pairing_T.agr 1054 15 15 text/plain other Figure 16 shows the temperature dependence of the fraction of sodium ion pairs that share the listed numbers of water molecules and/or chloride ions, as obtained from the simulations. The sodium ion separation is either (a) < 4.06 A or (b) < 4.9 A. en public cc_by

Fig16_NaNa_pairing_T.agr

data 15172 5 48329 document 15172 Fig21_Cl-D2O_sharing.agr text/plain 9e1a70c1edcb5041f2837acbc94a83f3 MD5 39558 2021-07-28 11:14:04 https://researchdata.bath.ac.uk/1054/18/Fig21_Cl-D2O_sharing.agr 1054 18 18 text/plain other Figure 21 shows the dependence of the fraction of chloride ion pairs obtained from the simulations that share the listed numbers of water molecules on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

Fig21_Cl-D2O_sharing.agr

data 15173 5 48331 document 15173 Fig22_water_gofrs_v3.agr text/plain 7f6bd91bbf3f3590e18227cdd3d544c7 MD5 194492 2021-07-28 11:15:41 https://researchdata.bath.ac.uk/1054/19/Fig22_water_gofrs_v3.agr 1054 19 19 text/plain other Figure 22 shows the dependence of the simulated partial pair-distribution functions g_{OD}(r), g_{DD}(r) and g_{OO}(r) on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

Fig22_water_gofrs_v3.agr

data 15175 5 48336 document 15175 Fig25_cage_correlation_times_v6.agr text/plain 81f6726f647dac492890a0a207b38711 MD5 45878 2021-07-28 11:18:18 https://researchdata.bath.ac.uk/1054/21/Fig25_cage_correlation_times_v6.agr 1054 21 21 text/plain other Figure 25 shows the dependence of the residence time tau_{alpha}^{out} (alpha =Na or Cl) obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

Fig25_cage_correlation_times_v6.agr

data 15176 5 48338 document 15176 Fig26_diffusion_coeffs_v2.agr text/plain 28ef9237ece9b389e9b0c1f0a97efeb6 MD5 55424 2021-07-28 11:19:32 https://researchdata.bath.ac.uk/1054/22/Fig26_diffusion_coeffs_v2.agr 1054 22 22 text/plain other Figure 26 shows the dependence of the self-diffusion coefficients D_{alpha} (alpha = Na, Cl or D2O) obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

Fig26_diffusion_coeffs_v2.agr

data 15179 4 48344 document 15179 Fig30_cageNaO-comp_v2.agr text/plain 7e3d605550848d0fd1cbf97f1ae59c38 MD5 105902 2021-07-28 11:23:14 https://researchdata.bath.ac.uk/1054/25/Fig30_cageNaO-comp_v2.agr 1054 25 25 text/plain other Figure 30 gives a comparison of the simulated cage-correlation functions C^{in-out}_{Na}(t), C^{out}_{Na}(t) and [C^{out}_{Na}(t)]^2 describing the exchange of water molecules at the Na^+ ion for several state points. en public cc_by

Fig30_cageNaO-comp_v2.agr

data 15180 4 48346 document 15180 Fig31_alpha_vs_T_and_p_v3.agr text/plain fad060ba1cf960ee39e7f96616ea4c72 MD5 18683 2021-07-28 11:24:30 https://researchdata.bath.ac.uk/1054/26/Fig31_alpha_vs_T_and_p_v3.agr 1054 26 26 text/plain other Figure 31 shows the dependence of the ratio tau_{Na}^{out} / tau_{Na}^{in-out} obtained from the simulations for water exchange at the Na^+ ion on temperature at 0 kbar versus pressure at 423 K. en public cc_by

Fig31_alpha_vs_T_and_p_v3.agr

data 15181 3 48351 document 15181 FigS1_Delta_gofr_MD_v2.agr text/plain 856f0dca59754e3c7f856f818edeeb78 MD5 136978 2021-07-28 11:33:07 https://researchdata.bath.ac.uk/1054/27/FigS1_Delta_gofr_MD_v2.agr 1054 27 27 text/plain other Figure S1 shows the pressure dependence of the simulated difference function Delta G_{Cl}(r)-Delta G_{Cl}(0) for a solution of 5 molal NaCl in D2O at 423 K. en public cc_by

FigS1_Delta_gofr_MD_v2.agr

data 15186 4 48361 document 15186 FigS4_Na-Cl_running_CN_v2.agr text/plain 191311d46376f7d15da6b4dd83106def MD5 80799 2021-07-28 11:38:41 https://researchdata.bath.ac.uk/1054/32/FigS4_Na-Cl_running_CN_v2.agr 1054 32 32 text/plain other Figure S4 shows the dependence of the running coordination number n_{NaCl} = n_{ClNa} obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

FigS4_Na-Cl_running_CN_v2.agr

data 15187 4 48363 document 15187 FigS5_cation_BAD.agr text/plain 533fb931a5fdcd381825d7cdae46f492 MD5 179835 2021-07-28 11:39:47 https://researchdata.bath.ac.uk/1054/33/FigS5_cation_BAD.agr 1054 33 33 text/plain other Figure S5 shows the dependence of the simulated Na-Cl-Na and Cl-Na-Cl bond angle distributions on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

FigS5_cation_BAD.agr

data 15310 3 49216 document 15310 FigS6_Na-O-Na_BADs.agr text/plain c9c897fb8b71b93f1f7b89578c356a64 MD5 93708 2021-09-17 12:25:25 https://researchdata.bath.ac.uk/1054/34/FigS6_Na-O-Na_BADs.agr 1054 34 34 text/plain other Figure S6 shows the dependence of the simulated Na-O-Na bond angle distribution on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

FigS6_Na-O-Na_BADs.agr

data 15312 3 49221 document 15312 FigS7_O-O_running_CN_v2.agr text/plain e00c388cb4e85ad3e441f38fd034e73c MD5 84032 2021-09-17 12:26:42 https://researchdata.bath.ac.uk/1054/35/FigS7_O-O_running_CN_v2.agr 1054 35 35 text/plain other Figure S7 shows the dependence of the running coordination number n_{OO} obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

FigS7_O-O_running_CN_v2.agr

data 15313 3 49223 document 15313 FigS8a_cageoutNaO-temperature.agr text/plain 610e3a2afce48ad611441f30711ca726 MD5 22699 2021-09-17 12:28:09 https://researchdata.bath.ac.uk/1054/36/FigS8a_cageoutNaO-temperature.agr 1054 36 36 text/plain other Figure S8(a) shows the temperature dependence of the simulated cage correlation function C^{out}_{Na}(t) at 0 kbar. en public cc_by

FigS8a_cageoutNaO-temperature.agr

data 15314 3 49225 document 15314 FigS8b_cageoutClH-temperature.agr text/plain ae13ac03ba9a7740b7a30182f5e5d3b9 MD5 24577 2021-09-17 12:29:17 https://researchdata.bath.ac.uk/1054/37/FigS8b_cageoutClH-temperature.agr 1054 37 37 text/plain other Figure S8(b) shows the temperature dependence of the simulated cage correlation function C^{out}_{Cl}(t) at 0 kbar. en public cc_by

FigS8b_cageoutClH-temperature.agr

data 15315 2 49227 document 15315 FigS9a_cageoutNaO-pressure.agr text/plain 077eede2240f8647b459584a1965ea61 MD5 63172 2021-09-17 12:30:45 https://researchdata.bath.ac.uk/1054/38/FigS9a_cageoutNaO-pressure.agr 1054 38 38 text/plain other Figure S9(a) shows the pressure dependence of the simulated cage correlation function C^{out}_{Na}(t) at 423 K. en public cc_by

FigS9a_cageoutNaO-pressure.agr

data 15316 2 49229 document 15316 FigS9b_cageoutClH-pressure.agr text/plain 884303c1e014fbb1b2ead5a376d4fe63 MD5 36466 2021-09-17 12:32:33 https://researchdata.bath.ac.uk/1054/39/FigS9b_cageoutClH-pressure.agr 1054 39 39 text/plain other Figure S9(b) shows the pressure dependence of the simulated cage correlation function C^{out}_{Cl}(t) at 423 K. en public cc_by

FigS9b_cageoutClH-pressure.agr

data 15317 2 49231 document 15317 FigS12_FT_of_Cl-O_Cl-D.agr text/plain 9f1dcf494ad7235a7c18b563aabb746c MD5 345343 2021-09-17 12:33:58 https://researchdata.bath.ac.uk/1054/40/FigS12_FT_of_Cl-O_Cl-D.agr 1054 40 40 text/plain other Figure S12 shows the temperature and pressure dependence of the contributions to the Delta F_{Cl}(Q) functions from A[S_{ClD}(Q)-1] and B[S_{ClO}(Q)-1] where A = 11.16 mbarn and B = 4.86 mbarn. en public cc_by

FigS12_FT_of_Cl-O_Cl-D.agr

data 15318 3 49233 document 15318 Fig10_Na_and_Cl_CNs_v4.agr text/plain cfdd92f9c75e8d758fa04446d09842b7 MD5 65904 2021-09-17 12:40:50 https://researchdata.bath.ac.uk/1054/41/Fig10_Na_and_Cl_CNs_v4.agr 1054 41 41 text/plain other Figure 10 shows the dependence of the coordination numbers n_{NaO}, n_{ClD}, n_{NaCl} = n_{ClNa}, n_{Na} = n_{NaO} + n_{NaCl} and n_{Cl} = n_{ClD} + n_{ClNa} obtained from the simulations on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

Fig10_Na_and_Cl_CNs_v4.agr

data 15319 3 49236 document 15319 Fig18_NaNa_pairing_p.agr text/plain 881848cad45e3a55cdd61ab9915cc5d3 MD5 34676 2021-09-17 12:45:25 https://researchdata.bath.ac.uk/1054/42/Fig18_NaNa_pairing_p.agr 1054 42 42 text/plain other Figure 18 shows the pressure dependence obtained from the simulations of the fraction of Na^+ ion pairs that share the listed numbers of water molecules and/or chloride ions. en public cc_by

Fig18_NaNa_pairing_p.agr

data 15320 3 49238 document 15320 Fig19_anion_BAD_v3.agr text/plain bce6392ab6b92cdb641f1036e49f3175 MD5 286768 2021-09-17 12:47:13 https://researchdata.bath.ac.uk/1054/43/Fig19_anion_BAD_v3.agr 1054 43 43 text/plain other Figure 19 shows the dependence of the simulated O-O-O, O-Cl-O and Cl-O-Cl bond-angle distributions on (left hand column) temperature at 0 kbar versus (right hand column) pressure at 423 K. en public cc_by

Fig19_anion_BAD_v3.agr

data 15323 3 49265 document 15323 Fig23_OOD_BAD_v2.agr text/plain ffc032ee7de01b83f948ed0e3240eb6d MD5 187411 2021-09-20 09:10:15 https://researchdata.bath.ac.uk/1054/44/Fig23_OOD_BAD_v2.agr 1054 44 44 text/plain other Figure 23 shows the dependence of the simulated O-O-D bond-angle distribution on (a) temperature at 0 kbar versus (b) pressure at 423 K. en public cc_by

Fig23_OOD_BAD_v2.agr

data 15324 2 49269 document 15324 FigS2a_Cl-D_running_CN_v3.agr text/plain f12ee55f6b7a1ef6979dbd46a446eec5 MD5 81644 2021-09-20 09:12:04 https://researchdata.bath.ac.uk/1054/45/FigS2a_Cl-D_running_CN_v3.agr 1054 45 45 text/plain other Figure S2a shows the dependence of the running coordination number n_{ClD} obtained from the simulations on (a) temperature at 0 kbar versus (c) pressure at 423 K. en public cc_by

FigS2a_Cl-D_running_CN_v3.agr

data 15325 2 49271 document 15325 FigS2b_Cl-O_running_CN_v3.agr text/plain 0925576b17693e93703b7f91bded53a8 MD5 79909 2021-09-20 09:16:00 https://researchdata.bath.ac.uk/1054/46/FigS2b_Cl-O_running_CN_v3.agr 1054 46 46 text/plain other Figure S2b shows the dependence of the running coordination number n_{ClO} obtained from the simulations on (b) temperature at 0 kbar versus (d) pressure at 423 K. en public cc_by

FigS2b_Cl-O_running_CN_v3.agr

data 15326 2 49273 document 15326 FigS3a_Na-O_running_CN_v3.agr text/plain 6045c0c5d88af5e08a7ee44fcbf7dfb7 MD5 81185 2021-09-20 09:17:06 https://researchdata.bath.ac.uk/1054/47/FigS3a_Na-O_running_CN_v3.agr 1054 47 47 text/plain other Figure S3a shows the dependence of the running coordination number n_{NaO} obtained from the simulations on (a) temperature at 0 kbar versus (c) pressure at 423 K. en public cc_by

FigS3a_Na-O_running_CN_v3.agr

data 15327 2 49277 document 15327 FigS3b_Na-D_running_CN_v4.agr text/plain 3dc4bf69f91d1d1394e6d1d5366a7dc5 MD5 81202 2021-09-20 09:18:28 https://researchdata.bath.ac.uk/1054/48/FigS3b_Na-D_running_CN_v4.agr 1054 48 48 text/plain other Figure S3b shows the dependence of the running coordination number n_{NaD}/2 obtained from the simulations on (b) temperature at 0 kbar versus (d) pressure at 423 K. en public cc_by

FigS3b_Na-D_running_CN_v4.agr

data 15328 3 49280 document 15328 Fig28a_H-bond_or_not_T_v3.agr text/plain 6705657f20ec44601ce6dc27bc1e0ae5 MD5 37623 2021-09-20 09:37:57 https://researchdata.bath.ac.uk/1054/49/Fig28a_H-bond_or_not_T_v3.agr 1054 49 49 text/plain other Figure 28a shows the dependence of the coordination numbers n_{ClO} and n_{OO} for hydrogen-bonded versus non hydrogen-bonded configurations obtained from the simulations on temperature at 0 kbar. en public cc_by

Fig28a_H-bond_or_not_T_v3.agr

data 15329 2 49282 document 15329 Fig28b_H-bond_or_not_p_v3.agr text/plain 222ac946d4e856b2489764249e4ada9e MD5 37939 2021-09-20 09:39:31 https://researchdata.bath.ac.uk/1054/50/Fig28b_H-bond_or_not_p_v3.agr 1054 50 50 text/plain other Figure 28b shows the dependence of the coordination numbers n_{ClO} and n_{OO} for hydrogen-bonded versus non hydrogen-bonded configurations obtained from the simulations on pressure at 423 K. en public cc_by

Fig28b_H-bond_or_not_p_v3.agr

data archive 479 disk0/00/00/10/54 2021-11-11 11:18:59 2025-05-31 04:52:02 2021-11-11 11:18:59 data_collection show Salmon Philip P.S.Salmon@bath.ac.uk 0000-0001-8671-1011 University of Bath TRUE Zeidler Anita A.Zeidler@bath.ac.uk 0000-0001-6501-8525 University of Bath FALSE WorkPackageLeader Salanne Mathieu mathieu.salanne@sorbonne-universite.fr 0000-0002-1753-491X Sorbonne Université CJ0010 ED0020 EM0050 dept_physics The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots. Data sets used to prepare Figures 1-11, 13-16, 18-19, 21-23, 25-26, 28, 30-31, S1-S9 and S12 in the Journal of Chemical Physics article entitled "Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures." The data sets refer to the structure and dynamics of a solution of 5 molal NaCl in heavy water (D2O). 2021-11-11 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/J009741/1 Network Structures: from Fundamentals to Functionality Institut Laue-Langevin https://doi.org/10.13039/100020909 ILL-1353.1 PhD Studentship - Structure of Geological Fluids Royal Society https://doi.org/10.13039/501100000288 DH140152 Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications cent_nan wirc The data sets were collected using the methods described in the published paper. The data sets were analysed using the methods described in the published paper. The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve. 2013-02-27 2021-07-24 en 1 10.15125/BATH-01054 https://doi.org/10.1063/5.0067166 pub open Dataset