Formula and Mineral Calculations
The program can compute formulas based on any number of oxygens for oxide runs or any analyzed or specified element in elemental runs. In addition you may select either an olivine, feldspar, garnet (2 varieties) or pyroxene end-member calculation if you choose a formula based on oxygen.
It should be noted that the olivine, feldspar, garnet and pyroxene formula calculations are based only on atomic weight and do not consider charge balance and site occupancy for the calculations.
New formula calculations based on Jay Ague’s AMPHI.F and HALOG.F formula re-calculation source code are now available. Output to log window and also to AMPHI.OUT and HALOG.F files (subsequent calculations are appended automatically to the text file).
Amphibole (AMPHI) Output:
Sample "468"
40.3718 5.90139 5.87380 Si
4.72061 .518955 .516500 Ti
14.9005 2.56756 2.55560 2.12620 .429400 Al 8.99481 8.93467
.000000 .000000 .215300 Fe+3
10.9198 1.33495 1.11340 Fe+2
12.8004 2.78858 2.77550 Mg
.090387 .011192 .011100 Mn
10.2995 1.61320 1.60570 Ca
2.60025 .736983 .733500 .333100 .400400 Na
2.05022 .382347 .380600 K
.000000 .000000 .000000 F
.000000 .000000 .000000 2.00000 .400400 Cl
.000000 .396690 .713698 .159057 .073786 .061343 .001586 -5.0000 2.45870 1.67770 2.55560 .781000 .837962 5.87380
.333100 .400400 7.00000 1.60570 0
The first line is the sample number, the next 12 lines contain the following columns of data:
AL: Wt% oxide, Formula fraction, Normalized fraction, Tetragonal, Octahedral, Element symbol, Press1, Press2
NA: Wt% oxide, Formula fraction, Normalized fraction, M4, M12, Element symbol
CL: Wt% oxide, Formula fraction, Normalized fraction, 2-(Cl+F), Element symbol
Other: Wt% oxide, Formula fraction, Normalized fraction, Element symbol
The line (after the space) contains the following variables:
“LOG X-F/X-CL”
“LOG(X-MG/X-FE2+)”
“MG / (MG + FE2+)”
“X-FE2+“
“X-TI“
“X-ALVI“
“X-MN“
“LOG(X-F/X-OH)”
“LVI+2TI+A-SITE+FE3+”
“ALVI+2TI+FE3+“
“NORM Al“
“A-SITE“
“FE2+/(FE2+ + FE3+)”
“NORM SI”
The last line contains the following variables:
“NA M4”
“NA M12”
“TOTAL VI=”
“NORM CA”
“NCODE”
Biotite (HALOG) Output:
Sample "112"
38.6218 2.96880 Si
2.29024 .132400 Ti
10.7209 .971200 .971200 .000000 Al
18.1306 1.16540 Fe+2
14.0110 1.60560 Mg
.019589 .001600 Ca
.690164 .102900 Na
.110533 .003300 Ba
9.21032 .903100 K
4.02000 .977100 F
.020000 .002600 1.02030 Cl
.950351 .061900 Mn
98.7955 2.57497 .139162 .541463 .393013 .044650 .000000 .020875 -.01879 -1.5096 47.9896 53.5200 1.01090 2.96530
The first line is the sample number, the next 12 lines contain the following columns of data:
AL: Wt% oxide, Formula fraction, Normalized fraction, Tetragonal, Octahedral, Element symbol
CL: Wt% oxide, Formula fraction, Normalized fraction, 2-(Cl+F), Element symbol
Other: Wt% oxide, Formula fraction, Normalized fraction, Element symbol
The line (after the space) contains the following variables:
“TOTAL WT%”
“LOG X-F/X-CL”
“LOG(X-MG/X-FE2+)”
“X-MG”
“X-FE2+ “
“X-TI“
“X-ALVI“
“X-MN“
“LOG(X-F/X-OH)”
The last line contains the following variables:
“X-SID”
“X-ANN”
“X-PLOG”
“BA+CA+MN+NA”
“TI+OCTA+FE+MG+CL”