PTQuick

PTQuick logoPTQuick – это удобная ©MS Windows-программа для определения условий равновесия минеральных парагенезисов (температур, давлений и фугитивности кислорода) методами классической геотермобарометрии, т.е. на основе применения независимых инструментов, разработанных разными авторами.
 В программе большое внимание уделено удобству работы с нею, простоте и скорости получения конечных результатов:


  • одновременная работа с большим массивом образцов;
  • быстрый «интеллектуальный» импорт таблиц анализов минералов из программы ©MS Excel или тестовых ASCII-файлов с моментальным пересчётом формульных коэффициентов;
  • автоматический выбор доступных инструментов как для всей таблицы, так и для отдельных выбранных образцов;
  • автоматический пересчёт линий равновесия при навигации по таблице (переходах от одного образца к другому) или в поле диаграммы;
  • определение точек пересечений для выбранных инструментов (геотермометров и геобарометров, геотермометров и оксибарометров и т.д.) для всего массива образцов, а также производство «цепочечных» вычислений (получение P-T параметров по пересечению линий геотермометров и геобарометров с их дальнейшим использованием в уравнении оксибарометра);
  • возможность нанесения на диаграммы различных реперных линий (например, линий полиморфных переходов, кондуктивных геотерм и т.д.);
  • создание пользовательских наборов инструментов и реперных линий (два варианта);
  • возможность быстрого копирования как диаграмм, так и результатов в табличной форме в другие программы для дальнейшего использования;
  • широкие возможности по настройке программы (в т.ч. выбор языка интерфейса) и многое другое...

 Все термодинамические вычисления в PTQuick (процедуры сенсоров, или база данных инструментов) выделены в отдельный модуль с открытым исходным кодом, так что при большом желании Вы можете изучать и модифицировать реально работающие алгоритмы (что, по моему мнению, очень важно для подобных научных программ).
 Банк инструментов реализован в виде динамически подключаемой библиотеки (PTools.dll), т.е. для добавления новых уравнений требуется редактирование текста программы-библиотеки программистом и её перекомпиляция в среде программирования ©Borland Delphi (инструкции по добавлению новых инструментов находятся в прилагаемом исходном тексте библиотеки, на англ. яз.).
 Кроме того, есть возможность подключения к PTQuick дополнительных инструментов и в виде отдельных небольших программ (исполняемых exe-файлов), общающихся с программой через текстовые файлы очень простого формата.
 Хотя набор инструментов в текущей версии программы ориентирован в основном на породы высоких давлений (условия нижней коры и верхней мантии) – сейчас их около 150, причём многие из них сейчас могут представлять лишь исторический интерес, – ничто не препятствует добавлению инструментов и для более широкого спектра условий. Однако, составление базы данных по всем существующим версиям геотермометров и геобарометров не планируется (это не является целью создания программы): я добавляю отдельные новые инструменты лишь при необходимости (в т.ч. по Вашим запросам).
 Программа PTQuick разрабатывается в тесном сотрудничестве с С.К. Симаковым, являющимся автором нескольких геотермометров, геобарометров и оксибарометров. В отношении набора инструментов и некоторых идей, PTQuick в значительной степени основан на DOS-программе GEOTHERM, разработанной М.В Ивановым и С.К. Симаковым и служащей для определения условий образования пород высоких и сверхвысоких давлений.

Список инструментов (сенсоров), реализованных в PTQuick, можно посмотреть (и скачать) на Диске Google или Яндекс Диске

Как работать с PTQuick (демонстрация основных операций, версия программы 1.0):


Комментарии

Thank you for this great software!
Do you think it would be possible to add a GASP barometer to conduct thermobarometry on amphibolite-grade metapelites? According to Wu et al(Lithos 2006) those of Newton and Haselton,1981 and Holdaway (2001) are the best.

Regards,

Аватар пользователя DimaDD

Hi Felix,
Sure, it's possible! I will add these calibrations for 1-2 days and let you know about it here.
P.S. However, I expect more time to implement the calibration of M. Holdaway (2001).

Thank you very much Dmitry, it will be extremely useful. As for Holdaway, it would ressurect the program, because it doesn't work on new Windows platforms.

Аватар пользователя DimaDD

Garnet-Plagioclase-Al2SiO5-Quartz (GASP) geobarometer of R.C.Newton and H.T.Haselton (1981) has been added to the PTQuick set.
Expressions for Ky, Sil and And polymorphs are taken from the GPT MS Excel program of J.Reche & F.J.Martinez (1996).
List of files to be replaced:

  1. PTools.dll
  2. Minerals.dat
  3. Tools.dat
  4. Sets.dat

P.S. I think this geobarometer has historical interest only. E.g. it uses the problematic volumetric data for Grs-Alm and Grs-Prp garnets from Cressey et al. (1978), you can read critique in Berman (1990).

Historical interest .... but it is the GASP barometer that yielded the best results after Holdaway, according to Wu and Cheng, 2006
http://www.sciencedirect.com/science/article/pii/S0024493705001982

Аватар пользователя DimaDD

Unfortunately, these tests doesn't include GASP (+GB thermometer) calculations by programs like TWQ or Thermocalc+AX (avPT) with updated thermodynamic databases (more modern than Berman 1992). BTW I think that Holdaway's barometer can also be easily implemented directly in TWQ (all what we need is to replace Hf and Sf parameters of grossular in the database B92.dat and to add the alternative set of garnet Margules parameters to the B92.sln file). I'll try...

Аватар пользователя DimaDD

Garnet-Plagioclase-Al2SiO5-Quartz (GASP) geobarometer of M.Holdaway (2001) has been added to the PTQuick set. The most recommended "AVF" version (averaged garnet Margules parameters and plagioclase model of M.Fuhrman & D.Lindsley (1988)) is used. GASP with andalusite is also implemented. The procedure automatically detects the correct alpha/beta quartz polymorph. The only difference is that fixed Fe3+ can not be set via the program interface yet, though the procedure is sensitive to Fe3+/Fe2+ ratio estimated by the charge disbalance method (BTW you can clear the "Use Fe[3+]" checkbox to assign all Fe to Fe2+ or set variable "Fe3=N" for the barometers in the Tools.dat file).
List of files to be replaced:

  1. PTools.dll
  2. Minerals.dat (if And is absent in the old version)
  3. Tools.dat
  4. Sets.dat
  5. PTQuick.exe (see in P.S.)
  6. *.chm help-files (see in P.S.)

The "DLL Source" folder is also updated, this GASP barometer is placed starting from the line 6963 in PTools.dpr...
There is also the Excel version of this barometer designed for one sample per time calculations. It's good for testing/educational purposes or just to check how it works, I've commented most important details there. This Excel version can be downloaded from my Google Drive or Yandex Disk.

P.S. I've added a new optional variable "Fe3%=" that can be used in Minerals.dat file for fixed mol.% of Fe3+ in desired minerals. E.g. you can add the line

Fe3%=3

to the garnet description and

Fe3%=11.6

to the biotite description. This setting affects only the calculations by cationic method and supersedes the calculations of Fe3+ by charge disbalance and from measured contents of Fe2O3.
Therefore, PTQuick.exe with help-files (*.chm) are also updated!

Аватар пользователя DimaDD

Grt-Bt geothermometer of M.Holdaway (2000) has been added to the PTQuick set. The most recommended 5AVE model (consistent with the "AVF" version of GASP geobarometer from Holdaway, 2001) is used. List of files to be replaced:

  1. PTools.dll
  2. Tools.dat
  3. Sets.dat
Аватар пользователя DimaDD

Grt-Bt-Pl-Qtz geobarometers from (Wu, Zhang & Ren, 2004) have been added, expressions equivalent to the Excel variants are used (however, expressions of activity coefficients are replaced by general equation). These Mg and Fe barometers are almost consistent with GB thermometer and GASP barometer of M.Holdaway (2000, 2001). WHCaK and WHKCa for Pl are swapped (vs. original paper) due to missed typo in the Fuhrman & Lindsley (1988) paper (though, this error has negligible effect). Fe3%=3 in the garnet description and Fe3%=11.6 (assemblages with ilmenite) or Fe3%=20 (assemblages with magnetite) for the biotite description are recommended in Minerals.dat. Check "Use Fe[3+]" option for correct Bt recalculation. NB: Fe and Mg GBPQ lines are crossed at T ≠ TGrt-Bt (Holdaway, 2000), a little.

Dear Sir
I am trying to calculated PT condition for my samples which consist of garnet, muscovite, chlorite, plagioclase and quartz so it would be great help if you add garnet-muscovite geothermometer and garnet-muscovite-plagioclase-quartz geobarometer. According to Wu et al(Lithos 2006).
Thank you very much

Аватар пользователя DimaDD

Hello,
I was planning to add these geothermometer and geobarometer, I'll do it next week!

I am very happy to know that. Hope to get your updated version after next week

I'll echo the above comments, very handy piece of software, Dimitry. Could you add the Spear (1993) and Bhattacharya et al.(Contrib. min. pet., 1992) garnet-biotite thermometers as well?
Cheers!

Аватар пользователя DimaDD

OK! I'll add these thermometers tomorrow, together with equations of Wu et al. Do you mean the simple Grt-Bt expression from the Spear's 1993 book, chapter 15?

Wonderful, yes that would be great. Thanks so much!

Аватар пользователя DimaDD

I've updated the main executable PTQuick.exe ("Fe3%=" option in Minerals.dat now affects the both two re-calculation methods) and added muscovite to Minerals.dat.

Several new geothermometers and geobarometers appeared in PTools.dll (+ Tools.dat & Sets.dat):
1. Grt-Mu geothermometer (Wu & Zhao, 2006)
2. Grt-Mu-Pl(+Qtz) geobarometers (Wu & Zhao, 2006), Mg & Fe reactions
3. Grt-Bt-Mu-Pl geobarometers (Wu, 2015), Mg & Fe reactions

Historical Grt-Bt thermometers:
4. Grt-Bt geothermometer (Spear, 1993)
5. Grt-Bt geothermometers (Bhattacharya et al., 1992), HW & GS versions

Some notes on the tools of Wu et al.:
1. Don't forget to set "Fe3%=3" for garnets and "Fe3%=11.6" for biotites in Minerals.dat (just type "=" in these lines)
2. You may notice very small differences in pressures between PTQuick vs. Wu's Excel workbooks (several bars lower in PTQuick). This is mainly due to WHCaK/WHKCa plagioclase Margules parameters erroneously swapped in original paper (Fuhrman & Lindsley, 1988) with used felspar model. This typo has been corrected by M. Holdaway (2001) in his GB.EXE, GASP.EXE and GBGASP.EXE programs (supplementary letter) but not in feldspar expressions of Wu et al. (Fc=WH). I decided to use the same corrected feldspar expressions in PTQuick for all these tools (following M. Holdaway). BTW, I prefer to use the general RTlnγ expression in PTools.dll with immediate W values rather than re-arranged expressions from the papers of Wu et al. (which are great for Excel spreadsheets but too awkward in conventional programs).

Thanks Dmitry for this software! It works very well and is way more convenient than dealing with the equations in different spreadsheets. Thanks also for your great work on TC_Comb!

Would it be possible to add the following barometer for metapelites with Ca-poor garnet or plagioclase?

Garnet-biotite-muscovite-aluminosilicate-quartz barometer (Wu and Zhao, 2007, Lithos)
http://www.sciencedirect.com/science/article/pii/S0024493707000047

It would also be neat to have the following thermometers added as well. Although the equations are easy to calculate, they are pressure dependent and PTQuick would work nicely to display them along with other reactions.

Ti-in-biotite thermometer (Wu and Chen, 2015, Science Bulletin)
http://link.springer.com/article/10.1007%2Fs11434-014-0674-y

Ti-in-muscovite thermometer (Wu and Chen, 2015, Lithos)
http://www.sciencedirect.com/science/article/pii/S0024493714003995

Your dedication to ameliorate the software is truly appreciated!

Regards,
Renaud

Аватар пользователя DimaDD

Thank you Renaud for the kind words! I'll add these barometer and thermometers as soon as possible, but not earlier than beginning of the next week (when I can get all required Wu's Excel tables with calculation examples for testing).
I regard Excel spreadsheets from supplementary materials as open-source working examples of presented methods. IMHO, they are great for educational and testing purposes and for small tasks, but poorly suitable for voluminous regular works. I've tried once to write a serious program in Excel (after closer look at Isoplot), but abandoned this project despite its success: a) it works too slow with large data volumes, b) Excel puts too many limitations for programming (especially for interface, user-program interaction).

Аватар пользователя DimaDD

New expressions added to PTools.dll (+ Tools.dat & Sets.dat):
1. Grt-Bt-Mu-Als-Qtz geobarometers (Wu & Zhao, 2007, Lithos), Ky, Sil & And versions
2. Ti-in-Bt geothermometer (Wu & Chen, 2015, Science Bulletin)
3. Ti-in-Mu geothermometer (Wu & Chen, 2015, Lithos)
However, the last two thermometers are imprecize tools which can be used only for rough estimations. You can read also: Chambers J.A. & Kohn M.J., 2012. Titanium in muscovite, biotite, and hornblende: modeling, thermometry, and rutile activities of metapelites and amphibolites // American Mineralogist, v. 97, p.543-555.

Thanks a lot Dmitry for adding these tools! It's much easier now to visualize and compare them with other thermobarometers.
However, I noticed that the Ti-in-Ms thermometer line disappear below 10 kbar, even if the range of applicability is 1-14 kbar. This issue occurred with all the samples I tested. Do you know why this happens?

Аватар пользователя DimaDD

This may occur at inappropriate settings for axes due to ln(P) term in the expression of the thermometer. Only positive input pressures are valid, therefore if P-increment is too large and if Pmin ≤ 0, at least one line node (Pmin) can not be calculated. Try to decrease "Step" (increment) value in the "Parameters" window (tab "Calculations"), or uncheck "Step" and increase number of steps in the counter under this checkbox. I guess you have Step=10 in your settings.

Yes, this is exactly what happens and both suggestions solved the problem. Thanks again!

Dear Dmitry,
Thank you for this great piece of software. I appear to be having some trouble however when calculating P-T ranges for multiple minerals i.e. Grt Bio, etc. It may be the way my data is formatted however data analyses for single minerals such as garnet, biotite and muscovite all work perfectly.
If you have any insight into my problem I would be grateful.
Thanks

Аватар пользователя DimaDD

Dear Sean,
The format of PTQuick input files (or data tables copied from MS Excel) is like this, in general:



SampleAreaMineralAnalysisSiO2TiO2Al2O3...
Smp1AGrt1r37.5021.9...
Smp1AGrt2c37.3021.7...
Smp1ABt335.42.319.2...
Smp1ABt436.12.518.9...
Smp1AMu545.30.534.8...
Smp1APl663.4024.2...
Smp1BGrt7r37.5021.9...
Smp1BGrt8c37.4021.8...
Smp1BBt935.42.319.2...
Smp2ABt136.13.118.8...
Smp2AGrt2r36.9020.8...

Values in rows should be separated by TAB symbols, order of columns is not important.

The optional column "Area" (or "Field", "View", etc, look in PTQuick.ini its possible headers) can be treated as "sub-sample", i.e. as suffix for Sample ID: the program takes it into account to decide which analyses should be used for calculations when you select analysis in the table or press the "Report" button. So, you can regard this example as the set of 3 samples: Smp1_A, Smp1_B and Smp2_A.

PTQuick doesn't generate permutations of analyses by itself (as TC_Comb and TWQ_Comb do). If all data rows in this table are checked in PTQuick and some minerals have two or more analyses, the program takes only first appropriate analyses of each mineral (i.e. combinations Grt1r+Bt3+Mu5+Pl6 for Smp1_A, Grt7r+Bt8 for Smp1_B and Grt2r+Bt1 for Smp2_A). You should uncheck Grt-1r and Bt-3 rows to see the combination Grt2c+Bt4+Mu5+Pl6 of Smp1_A.

If you wish to process all possible combinations of analyses simultaneously, use the supplementary program PTQ_Comb: this program generates expanded tables for PTQuick. For example, this table will be represented as the set of samples Smp1_A_00, Smp1_A_01, Smp1_A_02, Smp1_A_03, Smp1_B_00, Smp1_B_01 and Smp2_A, where separate combinations are marked by additional numerical suffixes (00, 01, etc.).

Then you have to select desired thermometers and barometers in the window "Tools". PTQuick shows there sets of sensors on the basis of the whole set of minerals in the table. If curve of some sensor doesn't appear on the diagram while the selected sample contains analyses of all required minerals, you can press the "Table" button under the diagram: the program writes there notifications about possible errors like division by zero, invalid negative values, etc.

Thank you Dmitry,
Excel sheet was reformatted, the problem is fixed and tools are all working perfectly.
I appreciate your help.
With gratitude,
Sean

Аватар пользователя DimaDD

New expressions added to PTools.dll (+ Tools.dat & Sets.dat):

  1. Popular Hbl-Pl geothermometers of Holland & Blundy (1994). There are 3 expressions: equation "a" for SiO2-saturated rocks, equation "b" for both SiO2-deficient and Si-saturated rocks, and equation "c" which is the simple average of "a" and "b". If "Check constraints" option is set, the program checks those compositional and PT limits that I found in the article (so that some lines may be fragmented or even disappear at all), this feature may be helpful.
    It is also important that while PTQuick takes amphibole formula coefficients recalculated by the method suggested in the article, you can not see these specific values in the compositional table (where results of standard calculations may only appear)!
  2. Grt-Hbl-Pl-Qtz geobarometers (Dale, Holland & Powell, 2000). There are 4 expressions: 3 for different equilibria and 4-th is their simple average. Separate equilibria may be useful to check their scatter. Checking "Use Fe[3+]" option shifts lines a little because the garnet formulae depends on the calculation method.
  3. 3 Al-in-Hbl geobarometers of Schmidt (1992), Anderson & Smith (1995) and Mutch et al. (2016). The geobarometer of Mutch et al. (2016) uses the same amphibole calculation scheme as in (Holland & Blundy, 1994).
  4. 2Px-Ol-Pl geobarometer (Fumagalli et al., 2017) for low-P mantle-derived rocks. The are 2 versions; the second version uses manual xMg(olivine) setting.
  5. Simple linear corrections of Grt-Cpx geobarometers of Simakov & Taylor (2000) and Simakov (2008), and of the Grt geobarometer of Collerson et al. (2010), as proposed in (Beyer et al., 2018; DOI:10.1016/j.gca.2017.10.031).