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{"sheet":"Instructions","index":0,"n_rows":50,"n_cols":1,"rows_kept":50}
[]
["Before you begin, ensure the \"Solver\" function is enabled in your version of Microsoft Excel. "]
["To do this follow these steps:"]
[]
["1. In Microsoft Excel, go to File > Options."]
["2. Click Add-Ins, and then in the Manage box, select Excel Add-ins."]
["3. Click Go."]
["4. In the Add-Ins available box, select the Solver Add-in check box, and then click OK."]
["If the Solver Add-in is not listed in the Add-Ins available box, click Browse to locate the add-in."]
["If you get prompted that the Solver Add-in is not currently installed on your computer, click Yes to install it."]
["5. After you load the Solver Add-in, the Solver command is available in the Analyze group on the Data tab."]
[]
[]
["[1] Data pre-processing"]
[]
["Before IR data can be read-in, it must be interpolated, normalized and baseline corrected. Interpolation must be done at 1 cm-1 spacing."]
["Data must be thickness normalized and all intensity values converted to absorption coefficients (cm-1). "]
["We recommend performing normalization and baseline corrections using the procedure outlined in Howell et al. 2012a/b (see Info Tab). This can be done manually or with the DiaMap excel spreadsheet. "]
[]
["[2] Read-in data"]
[]
["Interpolated, normalized and baseline corrected data can be pasted into the \"raw data\" coloumn (H10 in Deconvolution tab)"]
[]
[]
["[3] Deconvolution"]
[]
["Deconvolution by least-squares fitting of the N-region is done using the \"Solver\" function in excel. "]
["The C-, A-, X-, B-, D- and Y-center component of the fit can be refined by adding the corresponding cells (D2 to I2, respectively)."]
["Instead of deleting (and then re-adding) each of these cells to the solver function, once can simply de-activate cell (defects) that they do not wish to include in the refinement by changing the condition of those cells."]
["For example, one can change $D$2 = 0 (not active) to $D$2 ≥ 0 to activate refinment of the C-center component."]
[]
["When deconvoluting the spectra of diamonds that contain Y-centers, it is recommended that one contrains the C- and X-center components to the 1344 cm-1 and 1332 cm-1 peak heights, respectively. "]
["This can be done by adding the O5 and O8 cells to the solver function as $O$5 = 0 and $O$8 = 0"]
["However, strain can cause inhomegenous width and intensity changes of the 1344 cm-1 peak, if constraining the C-center component to the 1344cm-1 peak intensity does not produce satisfactory "]
["fits from 1150-1130 cm-1, refine this component freely."]
[]
["[4] Results"]
[]
["All deconvolution results are given in the Deconvolution tab and in the Graph and Results Tab including a graph of the fitting result and the residuals"]
[]
["To evaluate the final fit-quality, a \"sum of squared residuals\" and a \"cosine similarity\" value is automatically calculated. See Day et al. 2024 for more details.  "]
[]
[]
["[5] Mantle Residence Time and Temperature (Residence T/t Tab)"]
[]
["One can plot the N-aggregation state of their diamond (%IaA or %IaB) against isotherms (or isochrons) calcuated using experimentally determined C to A and A to B aggregation rates"]
[]
["To do this, one must use the \"C to A\" or \"A to B\" tabs and manually enter temperature (in C°) and time (in Ma) for each isotherm (or isochron) "]
[]
["In both of these tabs, several isotherms (isochrons) have been set-up (cells C45/46 to J45/46) and users can add additional datapoints in coloumns M and N."]

{"sheet":"Deconvolution","index":1,"n_rows":409,"n_cols":22,"rows_kept":409}
["Sample name",null,"Defect","C (N0)\nµ(1130cm-1)","A (N20)\nµ(1282cm-1)","X (N+)\nµ(1332cm-1)","B (VN4)\nµ(1282cm-1)"," D\nµ(1282cm-1)","Y factor","µ(1145-1150cm-1)",{"$nulls":7},"© Diamond Trading Company (Pty) Ltd. 2002"]
["Example Type Ib + IaA",null,null,{"v":2.3368929108885403,"d":"2.34"},{"v":1.3013366401118376,"d":"1.30"},{"v":0.25366903308552924,"d":"0.25"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":0.8775594045764581,"d":"0.88"},{"$f":"AVERAGE(Q155:Q160)","v":{"v":0.6439865930785539,"d":"0.64"}},{"$nulls":7},"Y-center spectrum added following Hainschwang et al. 2012 and Day et al. 2024"]
[{"$nulls":12},"Constrain µ(1130cm-1) based on 1344 cm-1 peak height"]
[null,null,"Conc. (at.ppm)","NC","NA","NX","NB",null,"NY","%IaA","Ntot",null,"raw 1344 cm-1","fit 1344 cm-1","(fit-raw)2"]
[{"$nulls":3},{"$f":"25*D2","v":{"v":58.422322772213505,"d":"58.42"}},{"$f":"16.5*E2","v":{"v":21.47205456184532,"d":"21.47"}},{"$f":"5.5*F2","v":{"v":1.3951796819704108,"d":"1.40"}},{"$f":"79.4*G2","v":{"v":0,"d":"0.00"}},null,{"$f":"I7*J2","v":{"v":16.099664826963846,"d":"16.10"}},{"$f":"E5/(D5+E5+F5+I5)*100","v":{"v":22.047670322760858,"d":"22.05"}},{"$f":"D5+E5+F5+G5+I5","v":{"v":97.38922184299307,"d":"97.39"}},null,{"$f":"H354","v":1.5075414564888439},{"$f":"I354","v":1.5074703979284907},{"$f":"(N5-M5)^2","v":5.0493189994644628E-9},"add cell O5 to solver (minmize to $O$5 = 0)"]
[{"$nulls":8},"Y abs.coeff","%IaB",null,null,"Constrain µ(1332cm-1) based on 1332 cm-1 peak height"]
[{"$nulls":8},25,{"$f":"G5/(G5+E5)*100","v":0},null,null,"raw 1332 cm-1","fit 1332 cm-1","(fit-raw)2"]
[{"$nulls":3},"fit range","1001 to 1399",{"$nulls":7},{"$f":"H342","v":0.9645928650263313},{"$f":"I342","v":0.964436435115984},{"$f":"(N8-M8)^2","v":2.447031685128513E-8},"add cell O8 to solver (minmize to $O$8 = 0)"]
[{"$nulls":7},"input data here",null,null,"Set Solver objective to cell K11 or K13"]
["wn (cm-1)","C norm","A norm","X norm","B norm","D norm","Y norm","raw data","fit","squares","sum of squares","C comp.","A comp.","X comp.","B comp.","D comp.","Y comp","Residual"]
[{"v":1000.927,"d":"1001"},0.16777892812031545,0.02771197005607779,0.22741062954761154,0.737663669068761,0,0.072209068,0.4963369150024711,{"$f":"($D$2*B11)+($E$2*C11)+($F$2*D11)+($G$2*E11)+($H$2*F11)+($I$2*G11)","v":0.5491987709543144},{"$f":"(H11-I11)^2","v":2.7943758146734233E-3},{"$f":"SUM(J11:J409)","v":0.509921939299097},{"$f":"$D$2*B11","v":0.39208138772084317},{"$f":"$E$2*C11","v":0.03606260200365612},{"$f":"$F$2*D11","v":0.05768703451071411},{"$f":"$G$2*E11","v":0},{"$f":"$H$2*F11","v":0},{"$f":"$I$2*G11","v":0.06336774671910098},{"$f":"H11-I11","v":-0.05286185595184323},null,null,0,{"$f":"U11/$U$292","v":0}]
[{"v":1001.927,"d":"1002"},0.16676572268518422,0.03000837089370705,0.2190023107712199,0.754446832564602,0,0.074971545,0.5023583882470976,{"$f":"($D$2*B12)+($E$2*C12)+($F$2*D12)+($G$2*E12)+($H$2*F12)+($I$2*G12)","v":0.5501107164834669},{"$f":"(H12-I12)^2","v":2.280284851993955E-3},"cosine similarity",0.38971363512221124,0.03905099255404659,0.05555410441683194,{"$f":"$G$2*E12","v":0},{"$f":"$H$2*F12","v":0},0.06579198439037713,-0.047752328236369324,null,null,0,{"$f":"U12/$U$292","v":0}]
[{"v":1002.927,"d":"1003"},0.1681998314488282,0.0254723588004011,0.21658604184146457,0.769228927947448,0,0.071811465,0.5069466407650312,0.5441731058233605,1.3858097007390185E-3,{"$f":"(1 - (SUMPRODUCT(H$11:H$409,I11:I409)/(SQRT(SUMSQ(I11:I409))*SQRT(SUMSQ($H$11:$H$409)))))*100","v":0.021441525742038614},0.393064993725414,0.03314811381703717,0.054941171813746296,0,0,0.06301882646716317,-0.03722646505832938,null,null,0,0]
[{"v":1003.927,"d":"1004"},0.17140454111841769,0.030139398355122197,0.21776130283482115,0.79002750712193,0,0.076380427,0.5102105733702365,0.5620432215971504,0.002686623422215002,null,0.4005540570337336,0.039221503390446964,0.055239299133554194,0,0,0.06702836203941562,-0.05183264822691391,null,null,0,0]
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[{"v":1005.927,"d":"1006"},0.17242439096820647,0.022634903771375912,0.22007358705968116,0.792358332947712,0,0.083439851,0.5344406640727312,0.5614422465395745,7.2908545571374308E-4,null,0.40293733691787575,0.029455629623097092,0.05582585403709336,0,0,0.07322342596150838,-0.027001582466843366,null,null,0,0]
[{"v":1006.927,"d":"1007"},0.17280664821146594,0.027586147342499437,0.21505838823707413,0.801567962134369,0,0.084087118,0.5405431058388719,0.5680745900617643,7.5798262351537435E-4,null,0.4038306311597846,0.03589886429631831,0.05455365340103095,0,0,0.07379144120463037,-0.02753148422289242,null,null,0,0]
[{"v":1007.927,"d":"1008"},0.17581114403938375,0.031427251246052945,0.21659223140723216,0.812749617705407,0,0.084734385,0.5474797959465485,0.5810514480679911,1.1270558261631642E-3,null,0.41085181616083993,0.040897433544489104,0.05494274191490978,0,0,0.07435945644775235,-0.03357165212144264,null,null,0,0]
[{"v":1008.927,"d":"1009"},0.17541166555813423,0.025446921628036835,0.21576585560430794,0.819263456529565,0,0.085047974,0.5485667032926412,0.5724010546104649,5.6807630274144112E-4,null,0.4099182777299554,0.03311501149261871,0.05473311596401671,0,0,0.07463464942387409,-0.023834351317823632,null,null,0,0]
[{"v":1009.927,"d":"1010"},0.17469122116883387,0.026335876035552135,0.2069052858891655,0.826942351748975,0,0.08490077,0.557490681747867,0.5694974497594897,1.4416247808492623E-4,null,0.40823467634391,0.034271840434507275,0.05248546381178961,0,0,0.07450546916928281,-0.012006768011622704,null,null,0,0]
[{"v":1010.927,"d":"1011"},0.1751179553102094,0.02907453173222778,0.2071228147394193,0.824174414651323,0,0.085488066,0.557668931614234,0.5746291622132216,2.876494219708335E-4,null,0.4092319083337246,0.037835753437242305,0.05254064414490169,0,0,0.07502085629735296,-0.016960230598987547,null,null,0,0]
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[{"v":1012.927,"d":"1013"},0.17911118071926466,0.023929795464143085,0.2167496526965875,0.804394664893466,0,0.089180658,0.5771315546438845,0.5829483680669816,3.383531839912183E-5,null,0.4185636484837258,0.031140719627871453,0.05498267482116762,0,0,0.07826132513421674,-0.005816813423097034,null,null,0,0]
[{"v":1013.927,"d":"1014"},0.18165951714089482,0.029653208815129672,0.2140842193582108,0.798690298538106,0,0.095584229,0.5886936124478047,0.6012950209416155,1.5879549602788574E-4,null,0.4245188378019924,0.03858880712801557,0.05430653692346767,0,0,0.08388083908813983,-0.01260140849381075,null,null,0,0]
[{"v":1014.927,"d":"1015"},0.1833160103951189,0.024917400496926877,0.22225506512798648,0.786190024452261,0,0.094712964,0.592879151460699,0.6003112911506043,5.5236700370265707E-5,null,0.42838988514472337,0.03242592624299186,0.05637922746937766,0,0,0.08311625229351151,-0.007432139689905304,null,null,0,0]
[{"v":1015.927,"d":"1016"},0.18517475149550178,0.022662464150397403,0.22885424260346893,0.775565835907903,0,0.093841698,0.6058227788702222,0.6026299580595852,1.0194104728836627E-5,null,0.4327335640453852,0.029491494954133127,0.05805323443874309,0,0,0.0823516646213238,0.003192820810636987,null,null,0,0]
[{"v":1016.927,"d":"1017"},0.18685402559998046,0.02629071865193958,0.23716201532261394,0.757242433559535,0,0.092970433,0.609252678218471,0.6126186602104193,1.1329834770120749E-5,null,0.4366578477955802,0.034213075476640674,0.06016065911150295,0,0,0.0815870778266955,-3.3659819919483747E-3,null,null,0,0]
[{"v":1017.927,"d":"1018"},0.1925638829959259,0.023633686619752056,0.2347871477105484,0.737899074207357,0,0.094510198,0.6207794067396922,0.6232530972294811,6.1191446392717953E-6,null,0.45000117306634957,0.030755382339204232,0.05955822874064414,{"$f":"$G$2*E28","v":0},{"$f":"$H$2*F28","v":0},0.08293831308328316,-2.473690489788849E-3,null,null,0,{"$f":"U28/$U$292","v":0}]
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[{"v":1029.927,"d":"1030"},0.21998178887982628,0.027537842325671292,0.30733697371497737,0.616872808244649,0,0.108995061,0.7289629518070512,0.72352139995251,2.9610486585660822E-5,null,0.5140738829578456,0.03583600320801863,0.07796187295371103,0,0,0.09564964083293473,5.4415518545412045E-3,null,null,0,0]
[{"v":1030.927,"d":"1031"},0.22431543883985805,0.023884348927872924,0.31052611309024386,0.60935137673749,0,0.110360818,0.7413387076756156,0.7309017698008339,1.089296722020533E-4,null,0.5242011588277162,0.031081578385056922,0.07877085885540987,0,0,0.09684817373265085,0.010436937874781727,null,null,0,0]
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{"sheet":"Residence T - A to B","index":4,"n_rows":386,"n_cols":15,"rows_kept":386}
["Mantle Residence Time andTemperature (A to B aggregation)"]
[]
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["A","µ(1282cm-1)",{"$f":"Deconvolution!E2","v":{"v":1.3013366401118376,"d":"1.30"}},"cm-1",null,"[NA]",{"$f":"Deconvolution!E5","v":{"v":21.47205456184532,"d":"21.5"}},"at.ppm"]
["X","µ(1332cm-1)",{"$f":"Deconvolution!F2","v":{"v":0.25366903308552924,"d":"0.25"}},"cm-1",null,"[NX]",{"$f":"Deconvolution!F5","v":{"v":1.3951796819704108,"d":"1.4"}},"at.ppm"]
["B","µ(1282cm-1)",{"$f":"Deconvolution!G2","v":{"v":0,"d":"0.00"}},"cm-1",null,"[NB]",{"$f":"Deconvolution!G5","v":{"v":0,"d":"0.0"}},"at.ppm",null,"%IaB",{"$f":"Deconvolution!J7","v":0}]
["D","µ(1282cm-1)",{"$f":"Deconvolution!H2","v":{"v":0,"d":"0.00"}},"cm-1",{"$nulls":5},"%IaA",{"$f":"Deconvolution!J5","v":{"v":22.047670322760858,"d":"22.05"}}]
["Y","µ(1145-1150cm-1)",{"$f":"Deconvolution!J2","v":{"v":0.6439865930785539,"d":"0.64"}},"cm-1",null,"[NY]",{"$f":"Deconvolution!I5","v":{"v":16.099664826963846,"d":"16.10"}},"at.ppm",null,"[Ntot]",{"$f":"Deconvolution!K5","v":{"v":97.38922184299307,"d":"97.4"}},"at.ppm"]
[]
[{"$nulls":11},"sample","%IaB","Ntot (at.ppm)","Add more sample data to plot here"]
[null,"",{"$nulls":10},{"$f":"K6","v":{"v":0,"d":"0.00"}},{"$f":"K8","v":{"v":97.38922184299307,"d":"97.4"}}]
{"$rows_empty":33}
[null,"Time (Ma)",100,200,300,400,600,800,1500,2000]
[null,"Temp (oC)",1200,1200,1200,1200,1200,1200,1200,1200]
[]
[null,"Change Times (Ma) and Temperatures (°C) to modify isotherms (or isochrons) above"]
{"$rows_empty":53}
["Formula used in this sheet"]
[]
["E",null,7.03]
["R",{"$f":"8.6173324*10^-5","v":8.617332400000001E-5}]
["-E/R",{"$f":"-(C104/B105)","v":-81579.7705563731}]
["C0"]
["C"]
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[]
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{"sheet":"Info","index":5,"n_rows":47,"n_cols":1,"rows_kept":47}
[]
[]
["This spreadsheet was modified from the original Caxbd_o2010 spreadsheet with permission from the original author David Fisher (De Beers UK Ltd, Maidenhead)"]
[]
["This spreadsheet was developed for deconvolution of the N-region of Type Ib + IaA diamonds that show absorption due to Y-centers."]
["The N-region of Type IaA, IaAB and IaB diamonds can also be deconvoluted using this spreadsheet."]
[]
["In this version, the spectrum of the Y-center (taken from Hainschwang et al. 2012) was included in the deconvolution/fitting routine."]
["Additional options for refining the C- and X-center contents were added. "]
["A description of this new deconvolution routine is given by Day et al. 2025."]
[]
[]
["References: "]
[]
["[1] T. Hainschwang, E. Fritsch, F. Notari, B. Rondeau, A new defect center in type Ib diamond inducing one phonon infrared absorption: "]
["The Y center, Diam Relat Mater 21 (2012) 120–126. https://doi.org/10.1016/j.diamond.2011.11.002."]
[]
["[2] Day et al. 2025 (this paper)"]
[]
["In addition to citing David Fisher (De Beers UK Ltd, Maidenhead), please cite the above two references if publishing data obtained by using this spreadsheet."]
[]
["The calculation routine for determining residence time/temperature was modified from the DiaMap spreadsheet and the C to A aggregation activation energy (5.5 eV) was used from Kiflawi et al. 1997. "]
["Therefore, if data from the \"Residence T/t\" tab is used, please cite the following references; "]
[]
["D. Howell, C.J. O’Neill, K.J. Grant, W.L. Griffin, N.J. Pearson, S.Y. O’Reilly, μ-FTIR mapping: Distribution of impurities in different types of diamond growth, "]
["Diam Relat Mater 29 (2012). https://doi.org/10.1016/j.diamond.2012.06.003."]
[]
["D. Howell, C.J. O’Neill, K.J. Grant, W.L. Griffin, S.Y. O’Reilly, N.J. Pearson, R.A. Stern, T. Stachel, Platelet development in cuboid diamonds: insights from micro-FTIR mapping, "]
["Contributions to Mineralogy and Petrology 164 (2012) 1011–1025. https://doi.org/10.1007/s00410-012-0786-9."]
[]
["I. Kiflawi, H. Kanda, D. Fisher, S.C. Lawson, The aggregation of nitrogen and the formation of A centres in diamonds, "]
["Diam Relat Mater 6 (1997) 1643–1649. https://doi.org/10.1016/S0925-9635(97)00207-0."]
[]
[]
["Note that separate C to A activation energies were not used for cuboid and octahedral morphologies/growth sectors as shown in Taylor et al. 1996, "]
["as such difference have since be shown to be related to the rate-enhancing effect of transitional metal impurities such as Ni and Co (e.g., see Fisher and Lawson, 1998; Jones et al. 2015)"]
[]
["Note that both the activation energies and C to A (or A to B) aggregation rate constants (A) can be easily changed in both Residence T calculation tabs."]
[]
[]
["References: "]
[]
["D. Fisher, S.C. Lawson, The effect of nickel and cobalt on the aggregation of nitrogen in diamond, "]
["Diam Relat Mater 7 (1998) 299–304. https://doi.org/10.1016/S0925-9635(97)00246-X."]
[]
["R. Jones, J.P. Goss, H. Pinto, D.W. Palmer, Diffusion of nitrogen in diamond and the formation of A-centres, "]
["Diam Relat Mater 53 (2015) 35–39. https://doi.org/10.1016/j.diamond.2015.01.002."]