diff --git a/D47crunch/__init__.py b/D47crunch/__init__.py index db59fd7..b631459 100755 --- a/D47crunch/__init__.py +++ b/D47crunch/__init__.py @@ -3,7 +3,7 @@ Process and standardize carbonate and/or CO2 clumped-isotope analyses, from low-level data out of a dual-inlet mass spectrometer to final, “absolute” -Δ47 and Δ48 values with fully propagated analytical error estimates +Δ47, Δ48 and Δ49 values with fully propagated analytical error estimates ([Daëron, 2021](https://doi.org/10.1029/2020GC009592)). The **tutorial** section takes you through a series of simple steps to import/process data and print out the results. @@ -21,8 +21,8 @@ __contact__ = 'daeron@lsce.ipsl.fr' __copyright__ = 'Copyright (c) 2023 Mathieu Daëron' __license__ = 'Modified BSD License - https://opensource.org/licenses/BSD-3-Clause' -__date__ = '2023-09-19' -__version__ = '2.3.2' +__date__ = '2023-10-04' +__version__ = '2.4.0' import os import numpy as np diff --git a/changelog.md b/changelog.md index 2cefb94..4352baa 100644 --- a/changelog.md +++ b/changelog.md @@ -1,5 +1,11 @@ # Changelog +## v2.4.0 +*Released on 2023-10-04* + +### New feature +* Support for Δ49 standardization (https://github.com/mdaeron/D47crunch/pull/15). + ## v2.3.2 *Released on 2023-09-19* diff --git a/code_examples/virtual_data/output.txt b/code_examples/virtual_data/output.txt index bdf70b6..fea42fe 100644 --- a/code_examples/virtual_data/output.txt +++ b/code_examples/virtual_data/output.txt @@ -23,65 +23,65 @@ FOO 12 -5.00 28.89 0.3024 0.0031 ± 0.0062 0.0070 0.497 ––– –––––––––– –––––– ––––––––––– –––––––––––– ––––––––– ––––––––– –––––––––– –––––––––– –––––––––– –––––––––– –––––––––– ––––––––– ––––––––– ––––––––– –––––––– UID Session Sample d13Cwg_VPDB d18Owg_VSMOW d45 d46 d47 d48 d49 d13C_VPDB d18O_VSMOW D47raw D48raw D49raw D47 ––– –––––––––– –––––– ––––––––––– –––––––––––– ––––––––– ––––––––– –––––––––– –––––––––– –––––––––– –––––––––– –––––––––– ––––––––– ––––––––– ––––––––– –––––––– -1 Session_01 ETH-1 -4.000 26.000 5.995601 10.755323 16.116087 21.285428 27.780042 1.998631 36.986704 -0.696924 -0.333640 0.008600 0.201787 -2 Session_01 ETH-2 -4.000 26.000 -5.974124 -5.955517 -12.668784 -12.208184 -18.023381 -10.163274 19.943159 -0.694902 -0.336672 -0.063946 0.215880 -3 Session_01 BAR -4.000 26.000 -9.915975 10.968470 0.153453 21.749385 10.707292 -14.995822 37.241294 -0.286638 -0.301325 -0.157376 0.612868 -4 Session_01 BAR -4.000 26.000 -9.959983 10.926995 0.053806 21.724901 10.707292 -15.041279 37.199026 -0.300066 -0.243252 -0.029371 0.599675 -5 Session_01 FOO -4.000 26.000 -0.848028 2.874679 1.346196 5.439150 4.665655 -5.017230 28.951964 -0.601502 -0.316664 -0.081898 0.302042 -6 Session_01 FOO -4.000 26.000 -0.838118 2.819853 1.310384 5.326005 4.665655 -5.004629 28.895933 -0.593755 -0.319861 0.014956 0.309692 -7 Session_01 ETH-3 -4.000 26.000 5.727341 11.211663 16.713472 22.364770 28.306614 1.695479 37.453503 -0.278056 -0.180158 -0.082015 0.614365 -8 Session_01 ETH-1 -4.000 26.000 6.010276 10.840276 16.207960 21.475150 27.780042 2.011176 37.073454 -0.704188 -0.315986 -0.172089 0.194589 -9 Session_01 ETH-3 -4.000 26.000 5.755174 11.255104 16.792797 22.451660 28.306614 1.723596 37.497816 -0.270825 -0.181089 -0.195908 0.621458 -10 Session_01 ETH-1 -4.000 26.000 6.049381 10.706856 16.135579 21.196941 27.780042 2.057827 36.937067 -0.685751 -0.324384 0.045870 0.212791 -11 Session_01 ETH-2 -4.000 26.000 -5.982229 -6.110437 -12.827036 -12.492272 -18.023381 -10.166188 19.784916 -0.693555 -0.312598 0.251040 0.217274 -12 Session_01 ETH-2 -4.000 26.000 -5.991278 -5.995054 -12.741562 -12.184075 -18.023381 -10.180122 19.902809 -0.711697 -0.232746 0.032602 0.199357 -13 Session_01 BAR -4.000 26.000 -9.920507 10.903408 0.065076 21.704075 10.707292 -14.998270 37.174839 -0.307018 -0.216978 -0.026076 0.592818 -14 Session_01 FOO -4.000 26.000 -0.876454 2.906764 1.341194 5.490264 4.665655 -5.048760 28.984806 -0.608593 -0.329808 -0.114437 0.295055 -15 Session_01 ETH-3 -4.000 26.000 5.734896 11.229855 16.740410 22.402091 28.306614 1.702875 37.472070 -0.276998 -0.179635 -0.125368 0.615396 -16 Session_02 ETH-1 -4.000 26.000 6.019963 10.773112 16.163825 21.331060 27.780042 2.029040 37.042346 -0.692234 -0.324161 -0.051788 0.207075 -17 Session_02 ETH-2 -4.000 26.000 -5.950370 -5.959974 -12.650784 -12.197864 -18.023381 -10.143809 19.897777 -0.696916 -0.317263 -0.080604 0.216441 -18 Session_02 ETH-3 -4.000 26.000 5.716356 11.091821 16.582487 22.123857 28.306614 1.692901 37.370126 -0.279100 -0.178789 0.162540 0.624067 -19 Session_02 FOO -4.000 26.000 -0.819742 2.826793 1.317044 5.330616 4.665655 -4.986618 28.903335 -0.612871 -0.329113 -0.018244 0.294481 -20 Session_02 BAR -4.000 26.000 -9.957566 10.903888 0.031785 21.739434 10.707292 -15.048386 37.213724 -0.302139 -0.183327 0.012926 0.608897 -21 Session_02 ETH-3 -4.000 26.000 5.757137 11.232751 16.744567 22.398244 28.306614 1.731295 37.514660 -0.298533 -0.189123 -0.154557 0.604363 -22 Session_02 FOO -4.000 26.000 -0.848415 2.849823 1.308081 5.427767 4.665655 -5.018107 28.927036 -0.614791 -0.278426 -0.032784 0.292547 -23 Session_02 ETH-3 -4.000 26.000 5.719281 11.207303 16.681693 22.370886 28.306614 1.691780 37.488633 -0.296801 -0.165556 -0.065004 0.606143 -24 Session_02 BAR -4.000 26.000 -9.936020 10.862339 0.024660 21.563307 10.707292 -15.023836 37.171034 -0.291333 -0.273498 0.070452 0.619812 -25 Session_02 ETH-1 -4.000 26.000 5.993918 10.617469 15.991900 21.070358 27.780042 2.006934 36.882679 -0.683329 -0.271476 0.278458 0.216152 -26 Session_02 FOO -4.000 26.000 -0.835046 2.870518 1.355370 5.487896 4.665655 -5.004585 28.948243 -0.601666 -0.259900 -0.087592 0.305777 -27 Session_02 ETH-1 -4.000 26.000 6.030532 10.851030 16.245571 21.457100 27.780042 2.037466 37.122284 -0.698413 -0.354920 -0.214443 0.200795 -28 Session_02 ETH-2 -4.000 26.000 -5.993476 -5.944866 -12.696865 -12.149754 -18.023381 -10.190430 19.913381 -0.713779 -0.298963 -0.064251 0.199436 -29 Session_02 BAR -4.000 26.000 -9.963888 10.865863 -0.023549 21.615868 10.707292 -15.053743 37.174715 -0.313906 -0.229031 0.093637 0.597041 -30 Session_02 ETH-2 -4.000 26.000 -5.982371 -6.036210 -12.762399 -12.309944 -18.023381 -10.175178 19.819614 -0.701348 -0.277354 0.104418 0.212021 -31 Session_03 ETH-3 -4.000 26.000 5.718991 11.146227 16.640814 22.243185 28.306614 1.689442 37.449023 -0.277332 -0.169668 0.053997 0.623187 -32 Session_03 ETH-1 -4.000 26.000 5.994622 10.743980 16.116098 21.243734 27.780042 1.997857 37.033567 -0.684883 -0.352014 0.031692 0.214449 -33 Session_03 ETH-3 -4.000 26.000 5.748546 11.079879 16.580826 22.120063 28.306614 1.723364 37.380534 -0.302133 -0.158882 0.151641 0.598318 -34 Session_03 ETH-1 -4.000 26.000 6.004078 10.683951 16.045192 21.214355 27.780042 2.010134 36.971642 -0.705956 -0.262026 0.138399 0.193323 -35 Session_03 FOO -4.000 26.000 -0.873798 2.820799 1.272165 5.370745 4.665655 -5.028782 28.878917 -0.596008 -0.277258 0.051165 0.306090 +1 Session_01 ETH-1 -4.000 26.000 6.049381 10.706856 16.135579 21.196941 27.780042 2.057827 36.937067 -0.685751 -0.324384 0.045870 0.212791 +2 Session_01 ETH-3 -4.000 26.000 5.755174 11.255104 16.792797 22.451660 28.306614 1.723596 37.497816 -0.270825 -0.181089 -0.195908 0.621458 +3 Session_01 ETH-2 -4.000 26.000 -5.982229 -6.110437 -12.827036 -12.492272 -18.023381 -10.166188 19.784916 -0.693555 -0.312598 0.251040 0.217274 +4 Session_01 ETH-1 -4.000 26.000 5.995601 10.755323 16.116087 21.285428 27.780042 1.998631 36.986704 -0.696924 -0.333640 0.008600 0.201787 +5 Session_01 BAR -4.000 26.000 -9.920507 10.903408 0.065076 21.704075 10.707292 -14.998270 37.174839 -0.307018 -0.216978 -0.026076 0.592818 +6 Session_01 FOO -4.000 26.000 -0.876454 2.906764 1.341194 5.490264 4.665655 -5.048760 28.984806 -0.608593 -0.329808 -0.114437 0.295055 +7 Session_01 FOO -4.000 26.000 -0.838118 2.819853 1.310384 5.326005 4.665655 -5.004629 28.895933 -0.593755 -0.319861 0.014956 0.309692 +8 Session_01 ETH-2 -4.000 26.000 -5.974124 -5.955517 -12.668784 -12.208184 -18.023381 -10.163274 19.943159 -0.694902 -0.336672 -0.063946 0.215880 +9 Session_01 ETH-3 -4.000 26.000 5.727341 11.211663 16.713472 22.364770 28.306614 1.695479 37.453503 -0.278056 -0.180158 -0.082015 0.614365 +10 Session_01 FOO -4.000 26.000 -0.848028 2.874679 1.346196 5.439150 4.665655 -5.017230 28.951964 -0.601502 -0.316664 -0.081898 0.302042 +11 Session_01 BAR -4.000 26.000 -9.959983 10.926995 0.053806 21.724901 10.707292 -15.041279 37.199026 -0.300066 -0.243252 -0.029371 0.599675 +12 Session_01 BAR -4.000 26.000 -9.915975 10.968470 0.153453 21.749385 10.707292 -14.995822 37.241294 -0.286638 -0.301325 -0.157376 0.612868 +13 Session_01 ETH-3 -4.000 26.000 5.734896 11.229855 16.740410 22.402091 28.306614 1.702875 37.472070 -0.276998 -0.179635 -0.125368 0.615396 +14 Session_01 ETH-2 -4.000 26.000 -5.991278 -5.995054 -12.741562 -12.184075 -18.023381 -10.180122 19.902809 -0.711697 -0.232746 0.032602 0.199357 +15 Session_01 ETH-1 -4.000 26.000 6.010276 10.840276 16.207960 21.475150 27.780042 2.011176 37.073454 -0.704188 -0.315986 -0.172089 0.194589 +16 Session_02 ETH-3 -4.000 26.000 5.757137 11.232751 16.744567 22.398244 28.306614 1.731295 37.514660 -0.298533 -0.189123 -0.154557 0.604363 +17 Session_02 ETH-1 -4.000 26.000 5.993918 10.617469 15.991900 21.070358 27.780042 2.006934 36.882679 -0.683329 -0.271476 0.278458 0.216152 +18 Session_02 ETH-3 -4.000 26.000 5.719281 11.207303 16.681693 22.370886 28.306614 1.691780 37.488633 -0.296801 -0.165556 -0.065004 0.606143 +19 Session_02 ETH-3 -4.000 26.000 5.716356 11.091821 16.582487 22.123857 28.306614 1.692901 37.370126 -0.279100 -0.178789 0.162540 0.624067 +20 Session_02 ETH-1 -4.000 26.000 6.030532 10.851030 16.245571 21.457100 27.780042 2.037466 37.122284 -0.698413 -0.354920 -0.214443 0.200795 +21 Session_02 BAR -4.000 26.000 -9.963888 10.865863 -0.023549 21.615868 10.707292 -15.053743 37.174715 -0.313906 -0.229031 0.093637 0.597041 +22 Session_02 FOO -4.000 26.000 -0.819742 2.826793 1.317044 5.330616 4.665655 -4.986618 28.903335 -0.612871 -0.329113 -0.018244 0.294481 +23 Session_02 ETH-1 -4.000 26.000 6.019963 10.773112 16.163825 21.331060 27.780042 2.029040 37.042346 -0.692234 -0.324161 -0.051788 0.207075 +24 Session_02 ETH-2 -4.000 26.000 -5.982371 -6.036210 -12.762399 -12.309944 -18.023381 -10.175178 19.819614 -0.701348 -0.277354 0.104418 0.212021 +25 Session_02 FOO -4.000 26.000 -0.835046 2.870518 1.355370 5.487896 4.665655 -5.004585 28.948243 -0.601666 -0.259900 -0.087592 0.305777 +26 Session_02 ETH-2 -4.000 26.000 -5.950370 -5.959974 -12.650784 -12.197864 -18.023381 -10.143809 19.897777 -0.696916 -0.317263 -0.080604 0.216441 +27 Session_02 BAR -4.000 26.000 -9.936020 10.862339 0.024660 21.563307 10.707292 -15.023836 37.171034 -0.291333 -0.273498 0.070452 0.619812 +28 Session_02 FOO -4.000 26.000 -0.848415 2.849823 1.308081 5.427767 4.665655 -5.018107 28.927036 -0.614791 -0.278426 -0.032784 0.292547 +29 Session_02 BAR -4.000 26.000 -9.957566 10.903888 0.031785 21.739434 10.707292 -15.048386 37.213724 -0.302139 -0.183327 0.012926 0.608897 +30 Session_02 ETH-2 -4.000 26.000 -5.993476 -5.944866 -12.696865 -12.149754 -18.023381 -10.190430 19.913381 -0.713779 -0.298963 -0.064251 0.199436 +31 Session_03 FOO -4.000 26.000 -0.800284 2.851299 1.376828 5.379547 4.665655 -4.951581 28.910199 -0.597293 -0.329315 -0.087015 0.304784 +32 Session_03 ETH-3 -4.000 26.000 5.753467 11.206589 16.719131 22.373244 28.306614 1.723960 37.511190 -0.294350 -0.161838 -0.099835 0.606103 +33 Session_03 ETH-2 -4.000 26.000 -5.997147 -5.905858 -12.655382 -12.081612 -18.023381 -10.165400 19.891551 -0.706536 -0.308464 -0.137414 0.197550 +34 Session_03 FOO -4.000 26.000 -0.873798 2.820799 1.272165 5.370745 4.665655 -5.028782 28.878917 -0.596008 -0.277258 0.051165 0.306090 +35 Session_03 BAR -4.000 26.000 -9.928709 10.989665 0.148059 21.852677 10.707292 -14.976237 37.324152 -0.299358 -0.242185 -0.184835 0.603855 36 Session_03 ETH-2 -4.000 26.000 -6.000290 -5.947172 -12.697463 -12.164602 -18.023381 -10.167221 19.848953 -0.705037 -0.309350 -0.052386 0.199061 -37 Session_03 ETH-2 -4.000 26.000 -5.997147 -5.905858 -12.655382 -12.081612 -18.023381 -10.165400 19.891551 -0.706536 -0.308464 -0.137414 0.197550 -38 Session_03 ETH-1 -4.000 26.000 6.040566 10.786620 16.205283 21.374963 27.780042 2.045244 37.077432 -0.685706 -0.307909 -0.099869 0.213609 -39 Session_03 BAR -4.000 26.000 -9.952115 11.034508 0.169809 21.885915 10.707292 -15.002819 37.370451 -0.296804 -0.298351 -0.246731 0.606414 -40 Session_03 FOO -4.000 26.000 -0.800284 2.851299 1.376828 5.379547 4.665655 -4.951581 28.910199 -0.597293 -0.329315 -0.087015 0.304784 -41 Session_03 FOO -4.000 26.000 -0.823857 2.761300 1.258060 5.239992 4.665655 -4.973383 28.817444 -0.603327 -0.288652 0.114488 0.298751 -42 Session_03 ETH-2 -4.000 26.000 -6.008525 -5.909707 -12.647727 -12.075913 -18.023381 -10.177379 19.887608 -0.683183 -0.294956 -0.117608 0.220975 -43 Session_03 BAR -4.000 26.000 -9.957114 10.898997 0.044946 21.602296 10.707292 -15.003175 37.230716 -0.284699 -0.307849 0.021944 0.618578 -44 Session_03 ETH-3 -4.000 26.000 5.753467 11.206589 16.719131 22.373244 28.306614 1.723960 37.511190 -0.294350 -0.161838 -0.099835 0.606103 -45 Session_03 BAR -4.000 26.000 -9.928709 10.989665 0.148059 21.852677 10.707292 -14.976237 37.324152 -0.299358 -0.242185 -0.184835 0.603855 -46 Session_04 ETH-1 -4.000 26.000 6.017312 10.735930 16.123043 21.270597 27.780042 2.005824 36.995214 -0.693479 -0.309795 0.023309 0.208980 -47 Session_04 BAR -4.000 26.000 -9.926078 10.884823 0.060864 21.650722 10.707292 -15.002880 37.185606 -0.287358 -0.232425 0.016044 0.611760 -48 Session_04 ETH-3 -4.000 26.000 5.739420 11.128582 16.641344 22.166106 28.306614 1.695046 37.399884 -0.280608 -0.210162 0.066645 0.614665 -49 Session_04 BAR -4.000 26.000 -9.931741 10.819830 -0.023748 21.529372 10.707292 -15.006533 37.118743 -0.302866 -0.222623 0.148462 0.596536 -50 Session_04 ETH-2 -4.000 26.000 -5.986501 -5.915157 -12.656583 -12.060382 -18.023381 -10.182247 19.889836 -0.709603 -0.268277 -0.130450 0.199604 -51 Session_04 BAR -4.000 26.000 -9.951025 10.951923 0.089386 21.738926 10.707292 -15.031949 37.254709 -0.298065 -0.278834 -0.087463 0.601230 -52 Session_04 ETH-1 -4.000 26.000 6.029937 10.766997 16.151273 21.345479 27.780042 2.018148 37.027152 -0.708855 -0.297953 -0.050465 0.193862 -53 Session_04 ETH-3 -4.000 26.000 5.751908 11.207110 16.726741 22.380392 28.306614 1.705481 37.480657 -0.285776 -0.155878 -0.099197 0.609567 -54 Session_04 ETH-3 -4.000 26.000 5.798016 11.254135 16.832228 22.432473 28.306614 1.752928 37.528936 -0.275047 -0.197935 -0.239408 0.620088 -55 Session_04 ETH-2 -4.000 26.000 -5.973623 -5.975018 -12.694278 -12.194472 -18.023381 -10.166297 19.828211 -0.701951 -0.283570 -0.025935 0.207135 -56 Session_04 ETH-1 -4.000 26.000 6.023822 10.730714 16.121184 21.235757 27.780042 2.012958 36.989833 -0.696908 -0.333582 0.026555 0.205610 -57 Session_04 FOO -4.000 26.000 -0.853969 2.805035 1.267571 5.353907 4.665655 -5.030523 28.850660 -0.605611 -0.262571 0.060903 0.298685 -58 Session_04 FOO -4.000 26.000 -0.791191 2.708220 1.256167 5.145784 4.665655 -4.960004 28.750896 -0.586913 -0.276505 0.183674 0.317065 -59 Session_04 ETH-2 -4.000 26.000 -5.966627 -5.893789 -12.597717 -12.120719 -18.023381 -10.161842 19.911776 -0.691757 -0.372308 -0.193986 0.217132 -60 Session_04 FOO -4.000 26.000 -0.848192 2.777763 1.251297 5.280272 4.665655 -5.023358 28.822585 -0.601094 -0.281419 0.108186 0.303128 +37 Session_03 ETH-2 -4.000 26.000 -6.008525 -5.909707 -12.647727 -12.075913 -18.023381 -10.177379 19.887608 -0.683183 -0.294956 -0.117608 0.220975 +38 Session_03 ETH-3 -4.000 26.000 5.748546 11.079879 16.580826 22.120063 28.306614 1.723364 37.380534 -0.302133 -0.158882 0.151641 0.598318 +39 Session_03 FOO -4.000 26.000 -0.823857 2.761300 1.258060 5.239992 4.665655 -4.973383 28.817444 -0.603327 -0.288652 0.114488 0.298751 +40 Session_03 ETH-1 -4.000 26.000 5.994622 10.743980 16.116098 21.243734 27.780042 1.997857 37.033567 -0.684883 -0.352014 0.031692 0.214449 +41 Session_03 ETH-3 -4.000 26.000 5.718991 11.146227 16.640814 22.243185 28.306614 1.689442 37.449023 -0.277332 -0.169668 0.053997 0.623187 +42 Session_03 ETH-1 -4.000 26.000 6.040566 10.786620 16.205283 21.374963 27.780042 2.045244 37.077432 -0.685706 -0.307909 -0.099869 0.213609 +43 Session_03 BAR -4.000 26.000 -9.952115 11.034508 0.169809 21.885915 10.707292 -15.002819 37.370451 -0.296804 -0.298351 -0.246731 0.606414 +44 Session_03 ETH-1 -4.000 26.000 6.004078 10.683951 16.045192 21.214355 27.780042 2.010134 36.971642 -0.705956 -0.262026 0.138399 0.193323 +45 Session_03 BAR -4.000 26.000 -9.957114 10.898997 0.044946 21.602296 10.707292 -15.003175 37.230716 -0.284699 -0.307849 0.021944 0.618578 +46 Session_04 ETH-2 -4.000 26.000 -5.966627 -5.893789 -12.597717 -12.120719 -18.023381 -10.161842 19.911776 -0.691757 -0.372308 -0.193986 0.217132 +47 Session_04 ETH-3 -4.000 26.000 5.751908 11.207110 16.726741 22.380392 28.306614 1.705481 37.480657 -0.285776 -0.155878 -0.099197 0.609567 +48 Session_04 BAR -4.000 26.000 -9.951025 10.951923 0.089386 21.738926 10.707292 -15.031949 37.254709 -0.298065 -0.278834 -0.087463 0.601230 +49 Session_04 FOO -4.000 26.000 -0.848192 2.777763 1.251297 5.280272 4.665655 -5.023358 28.822585 -0.601094 -0.281419 0.108186 0.303128 +50 Session_04 ETH-1 -4.000 26.000 6.017312 10.735930 16.123043 21.270597 27.780042 2.005824 36.995214 -0.693479 -0.309795 0.023309 0.208980 +51 Session_04 ETH-2 -4.000 26.000 -5.973623 -5.975018 -12.694278 -12.194472 -18.023381 -10.166297 19.828211 -0.701951 -0.283570 -0.025935 0.207135 +52 Session_04 BAR -4.000 26.000 -9.931741 10.819830 -0.023748 21.529372 10.707292 -15.006533 37.118743 -0.302866 -0.222623 0.148462 0.596536 +53 Session_04 ETH-1 -4.000 26.000 6.023822 10.730714 16.121184 21.235757 27.780042 2.012958 36.989833 -0.696908 -0.333582 0.026555 0.205610 +54 Session_04 FOO -4.000 26.000 -0.791191 2.708220 1.256167 5.145784 4.665655 -4.960004 28.750896 -0.586913 -0.276505 0.183674 0.317065 +55 Session_04 FOO -4.000 26.000 -0.853969 2.805035 1.267571 5.353907 4.665655 -5.030523 28.850660 -0.605611 -0.262571 0.060903 0.298685 +56 Session_04 ETH-2 -4.000 26.000 -5.986501 -5.915157 -12.656583 -12.060382 -18.023381 -10.182247 19.889836 -0.709603 -0.268277 -0.130450 0.199604 +57 Session_04 ETH-3 -4.000 26.000 5.739420 11.128582 16.641344 22.166106 28.306614 1.695046 37.399884 -0.280608 -0.210162 0.066645 0.614665 +58 Session_04 BAR -4.000 26.000 -9.926078 10.884823 0.060864 21.650722 10.707292 -15.002880 37.185606 -0.287358 -0.232425 0.016044 0.611760 +59 Session_04 ETH-1 -4.000 26.000 6.029937 10.766997 16.151273 21.345479 27.780042 2.018148 37.027152 -0.708855 -0.297953 -0.050465 0.193862 +60 Session_04 ETH-3 -4.000 26.000 5.798016 11.254135 16.832228 22.432473 28.306614 1.752928 37.528936 -0.275047 -0.197935 -0.239408 0.620088 ––– –––––––––– –––––– ––––––––––– –––––––––––– ––––––––– ––––––––– –––––––––– –––––––––– –––––––––– –––––––––– –––––––––– ––––––––– ––––––––– ––––––––– –––––––– diff --git a/docs/D47_plot_Session_01.png b/docs/D47_plot_Session_01.png index 9d4e47c..4b3c2af 100644 Binary files a/docs/D47_plot_Session_01.png and b/docs/D47_plot_Session_01.png differ diff --git a/docs/D47_plot_Session_02.png b/docs/D47_plot_Session_02.png index eb1e96f..1702eb8 100644 Binary files a/docs/D47_plot_Session_02.png and b/docs/D47_plot_Session_02.png differ diff --git a/docs/D47_plot_Session_03.png 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API Documentation

+
  • + D49data + + +
  • @@ -316,7 +331,7 @@

    Process and standardize carbonate and/or CO2 clumped-isotope analyses, from low-level data out of a dual-inlet mass spectrometer to final, “absolute” -Δ47 and Δ48 values with fully propagated analytical error estimates +Δ47, Δ48 and Δ49 values with fully propagated analytical error estimates (Daëron, 2021).

    The tutorial section takes you through a series of simple steps to import/process data and print out the results. @@ -893,7 +908,7 @@

    4. API Documentation

    3 4Process and standardize carbonate and/or CO2 clumped-isotope analyses, 5from low-level data out of a dual-inlet mass spectrometer to final, “absolute” - 6Δ47 and Δ48 values with fully propagated analytical error estimates + 6Δ47, Δ48 and Δ49 values with fully propagated analytical error estimates 7([Daëron, 2021](https://doi.org/10.1029/2020GC009592)). 8 9The **tutorial** section takes you through a series of simple steps to import/process data and print out the results. @@ -911,8 +926,8 @@

    4. API Documentation

    21__contact__ = 'daeron@lsce.ipsl.fr' 22__copyright__ = 'Copyright (c) 2023 Mathieu Daëron' 23__license__ = 'Modified BSD License - https://opensource.org/licenses/BSD-3-Clause' - 24__date__ = '2023-07-22' - 25__version__ = '2.3.1' + 24__date__ = '2023-10-04' + 25__version__ = '2.4.0' 26 27import os 28import numpy as np @@ -4130,7 +4145,7 @@

    4. API Documentation

    3240 reference frame. 3241 3242 By default equal to (after [Fiebig et al. (2019)](https://doi.org/10.1016/j.chemgeo.2019.05.019), -3243 Fiebig et al. (in press)): +3243 [Fiebig et al. (2021)](https://doi.org/10.1016/j.gca.2021.07.012)): 3244 3245 ```py 3246 { @@ -4166,169 +4181,212 @@

    4. API Documentation

    3276 3277 save_D48_correl.__doc__ = D4xdata._save_D4x_correl.__doc__.replace('D4x', 'D48') 3278 -3279class _SessionPlot(): -3280 ''' -3281 Simple placeholder class -3282 ''' -3283 def __init__(self): -3284 pass -3285 -3286_app = typer.Typer( -3287 add_completion = False, -3288 context_settings={'help_option_names': ['-h', '--help']}, -3289 rich_markup_mode = 'rich', -3290 ) +3279 +3280class D49data(D4xdata): +3281 ''' +3282 Store and process data for a large set of Δ49 analyses, +3283 usually comprising more than one analytical session. +3284 ''' +3285 +3286 Nominal_D4x = {"1000C": 0.0, "25C": 2.228} # Wang 2004 +3287 ''' +3288 Nominal Δ49 values assigned to the Δ49 anchor samples, used by +3289 `D49data.standardize()` to normalize unknown samples to an absolute Δ49 +3290 reference frame. 3291 -3292@_app.command() -3293def _cli( -3294 rawdata: Annotated[str, typer.Argument(help = "Specify the path of a rawdata input file")], -3295 exclude: Annotated[str, typer.Option('--exclude', '-e', help = 'The path of a file specifying UIDs and/or Samples to exclude')] = 'none', -3296 anchors: Annotated[str, typer.Option('--anchors', '-a', help = 'The path of a file specifying custom anchors')] = 'none', -3297 output_dir: Annotated[str, typer.Option('--output-dir', '-o', help = 'Specify the output directory')] = 'output', -3298 run_D48: Annotated[bool, typer.Option('--D48', help = 'Also standardize D48')] = False, -3299 ): -3300 """ -3301 Process raw D47 data and return standardized results. -3302 -3303 See [b]https://mdaeron.github.io/D47crunch/#3-command-line-interface-cli[/b] for more details. -3304 -3305 Reads raw data from an input file, optionally excluding some samples and/or analyses, thean standardizes -3306 the data based either on the default [b]d13C_VDPB[/b], [b]d18O_VPDB[/b], [b]D47[/b], and [b]D48[/b] anchors or on different -3307 user-specified anchors. A new directory (named `output` by default) is created to store the results and -3308 the following sequence is applied: -3309 -3310 * [b]D47data.wg()[/b] -3311 * [b]D47data.crunch()[/b] -3312 * [b]D47data.standardize()[/b] -3313 * [b]D47data.summary()[/b] -3314 * [b]D47data.table_of_samples()[/b] -3315 * [b]D47data.table_of_sessions()[/b] -3316 * [b]D47data.plot_sessions()[/b] -3317 * [b]D47data.plot_residuals()[/b] -3318 * [b]D47data.table_of_analyses()[/b] -3319 * [b]D47data.plot_distribution_of_analyses()[/b] -3320 * [b]D47data.plot_bulk_compositions()[/b] -3321 * [b]D47data.save_D47_correl()[/b] -3322 -3323 Optionally, also apply similar methods for [b]]D48[/b]. -3324 -3325 [b]Example CSV file for --anchors option:[/b] -3326 [i] -3327 Sample, d13C_VPDB, d18O_VPDB, D47, D48 -3328 ETH-1, 2.02, -2.19, 0.2052, 0.138 -3329 ETH-2, -10.17, -18.69, 0.2085, 0.138 -3330 ETH-3, 1.71, -1.78, 0.6132, 0.270 -3331 ETH-4, , , 0.4511, 0.223 -3332 [/i] -3333 Except for [i]Sample[/i], none of the columns above are mandatory. +3292 By default equal to (after [Wang et al. (2004)](https://doi.org/10.1016/j.gca.2004.05.039)): +3293 +3294 ```py +3295 { +3296 "1000C": 0.0, +3297 "25C": 2.228 +3298 } +3299 ``` +3300 ''' +3301 +3302 @property +3303 def Nominal_D49(self): +3304 return self.Nominal_D4x +3305 +3306 @Nominal_D49.setter +3307 def Nominal_D49(self, new): +3308 self.Nominal_D4x = dict(**new) +3309 self.refresh() +3310 +3311 def __init__(self, l=[], **kwargs): +3312 ''' +3313 **Parameters:** same as `D4xdata.__init__()` +3314 ''' +3315 D4xdata.__init__(self, l=l, mass='49', **kwargs) +3316 +3317 def save_D49_correl(self, *args, **kwargs): +3318 return self._save_D4x_correl(*args, **kwargs) +3319 +3320 save_D49_correl.__doc__ = D4xdata._save_D4x_correl.__doc__.replace('D4x', 'D49') +3321 +3322class _SessionPlot(): +3323 ''' +3324 Simple placeholder class +3325 ''' +3326 def __init__(self): +3327 pass +3328 +3329_app = typer.Typer( +3330 add_completion = False, +3331 context_settings={'help_option_names': ['-h', '--help']}, +3332 rich_markup_mode = 'rich', +3333 ) 3334 -3335 [b]Example CSV file for --exclude option:[/b] -3336 [i] -3337 Sample, UID -3338 FOO-1, -3339 BAR-2, -3340 , A04 -3341 , A17 -3342 , A88 -3343 [/i] -3344 This will exclude all analyses of samples [i]FOO-1[/i] and [i]BAR-2[/i], -3345 and the analyses with UIDs [i]A04[/i], [i]A17[/i], and [i]A88[/i]. -3346 Neither column is mandatory. -3347 """ -3348 -3349 data = D47data() -3350 data.read(rawdata) -3351 -3352 if exclude != 'none': -3353 exclude = read_csv(exclude) -3354 exclude_uid = {r['UID'] for r in exclude if 'UID' in r} -3355 exclude_sample = {r['Sample'] for r in exclude if 'Sample' in r} -3356 else: -3357 exclude_uid = [] -3358 exclude_sample = [] -3359 -3360 data = D47data([r for r in data if r['UID'] not in exclude_uid and r['Sample'] not in exclude_sample]) -3361 -3362 if anchors != 'none': -3363 anchors = read_csv(anchors) -3364 if len([_ for _ in anchors if 'd13C_VPDB' in _]): -3365 data.Nominal_d13C_VPDB = { -3366 _['Sample']: _['d13C_VPDB'] -3367 for _ in anchors -3368 if 'd13C_VPDB' in _ -3369 } -3370 if len([_ for _ in anchors if 'd18O_VPDB' in _]): -3371 data.Nominal_d18O_VPDB = { -3372 _['Sample']: _['d18O_VPDB'] -3373 for _ in anchors -3374 if 'd18O_VPDB' in _ -3375 } -3376 if len([_ for _ in anchors if 'D47' in _]): -3377 data.Nominal_D4x = { -3378 _['Sample']: _['D47'] -3379 for _ in anchors -3380 if 'D47' in _ -3381 } -3382 -3383 data.refresh() -3384 data.wg() -3385 data.crunch() -3386 data.standardize() -3387 data.summary(dir = output_dir) -3388 data.plot_residuals(dir = output_dir, filename = 'D47_residuals.pdf', kde = True) -3389 data.plot_bulk_compositions(dir = output_dir + '/bulk_compositions') -3390 data.plot_sessions(dir = output_dir) -3391 data.save_D47_correl(dir = output_dir) -3392 -3393 if not run_D48: -3394 data.table_of_samples(dir = output_dir) -3395 data.table_of_analyses(dir = output_dir) -3396 data.table_of_sessions(dir = output_dir) -3397 -3398 -3399 if run_D48: -3400 data2 = D48data() -3401 print(rawdata) -3402 data2.read(rawdata) -3403 -3404 data2 = D48data([r for r in data2 if r['UID'] not in exclude_uid and r['Sample'] not in exclude_sample]) -3405 -3406 if anchors != 'none': -3407 if len([_ for _ in anchors if 'd13C_VPDB' in _]): -3408 data2.Nominal_d13C_VPDB = { -3409 _['Sample']: _['d13C_VPDB'] -3410 for _ in anchors -3411 if 'd13C_VPDB' in _ -3412 } -3413 if len([_ for _ in anchors if 'd18O_VPDB' in _]): -3414 data2.Nominal_d18O_VPDB = { -3415 _['Sample']: _['d18O_VPDB'] -3416 for _ in anchors -3417 if 'd18O_VPDB' in _ -3418 } -3419 if len([_ for _ in anchors if 'D48' in _]): -3420 data2.Nominal_D4x = { -3421 _['Sample']: _['D48'] -3422 for _ in anchors -3423 if 'D48' in _ -3424 } +3335@_app.command() +3336def _cli( +3337 rawdata: Annotated[str, typer.Argument(help = "Specify the path of a rawdata input file")], +3338 exclude: Annotated[str, typer.Option('--exclude', '-e', help = 'The path of a file specifying UIDs and/or Samples to exclude')] = 'none', +3339 anchors: Annotated[str, typer.Option('--anchors', '-a', help = 'The path of a file specifying custom anchors')] = 'none', +3340 output_dir: Annotated[str, typer.Option('--output-dir', '-o', help = 'Specify the output directory')] = 'output', +3341 run_D48: Annotated[bool, typer.Option('--D48', help = 'Also standardize D48')] = False, +3342 ): +3343 """ +3344 Process raw D47 data and return standardized results. +3345 +3346 See [b]https://mdaeron.github.io/D47crunch/#3-command-line-interface-cli[/b] for more details. +3347 +3348 Reads raw data from an input file, optionally excluding some samples and/or analyses, thean standardizes +3349 the data based either on the default [b]d13C_VDPB[/b], [b]d18O_VPDB[/b], [b]D47[/b], and [b]D48[/b] anchors or on different +3350 user-specified anchors. A new directory (named `output` by default) is created to store the results and +3351 the following sequence is applied: +3352 +3353 * [b]D47data.wg()[/b] +3354 * [b]D47data.crunch()[/b] +3355 * [b]D47data.standardize()[/b] +3356 * [b]D47data.summary()[/b] +3357 * [b]D47data.table_of_samples()[/b] +3358 * [b]D47data.table_of_sessions()[/b] +3359 * [b]D47data.plot_sessions()[/b] +3360 * [b]D47data.plot_residuals()[/b] +3361 * [b]D47data.table_of_analyses()[/b] +3362 * [b]D47data.plot_distribution_of_analyses()[/b] +3363 * [b]D47data.plot_bulk_compositions()[/b] +3364 * [b]D47data.save_D47_correl()[/b] +3365 +3366 Optionally, also apply similar methods for [b]]D48[/b]. +3367 +3368 [b]Example CSV file for --anchors option:[/b] +3369 [i] +3370 Sample, d13C_VPDB, d18O_VPDB, D47, D48 +3371 ETH-1, 2.02, -2.19, 0.2052, 0.138 +3372 ETH-2, -10.17, -18.69, 0.2085, 0.138 +3373 ETH-3, 1.71, -1.78, 0.6132, 0.270 +3374 ETH-4, , , 0.4511, 0.223 +3375 [/i] +3376 Except for [i]Sample[/i], none of the columns above are mandatory. +3377 +3378 [b]Example CSV file for --exclude option:[/b] +3379 [i] +3380 Sample, UID +3381 FOO-1, +3382 BAR-2, +3383 , A04 +3384 , A17 +3385 , A88 +3386 [/i] +3387 This will exclude all analyses of samples [i]FOO-1[/i] and [i]BAR-2[/i], +3388 and the analyses with UIDs [i]A04[/i], [i]A17[/i], and [i]A88[/i]. +3389 Neither column is mandatory. +3390 """ +3391 +3392 data = D47data() +3393 data.read(rawdata) +3394 +3395 if exclude != 'none': +3396 exclude = read_csv(exclude) +3397 exclude_uid = {r['UID'] for r in exclude if 'UID' in r} +3398 exclude_sample = {r['Sample'] for r in exclude if 'Sample' in r} +3399 else: +3400 exclude_uid = [] +3401 exclude_sample = [] +3402 +3403 data = D47data([r for r in data if r['UID'] not in exclude_uid and r['Sample'] not in exclude_sample]) +3404 +3405 if anchors != 'none': +3406 anchors = read_csv(anchors) +3407 if len([_ for _ in anchors if 'd13C_VPDB' in _]): +3408 data.Nominal_d13C_VPDB = { +3409 _['Sample']: _['d13C_VPDB'] +3410 for _ in anchors +3411 if 'd13C_VPDB' in _ +3412 } +3413 if len([_ for _ in anchors if 'd18O_VPDB' in _]): +3414 data.Nominal_d18O_VPDB = { +3415 _['Sample']: _['d18O_VPDB'] +3416 for _ in anchors +3417 if 'd18O_VPDB' in _ +3418 } +3419 if len([_ for _ in anchors if 'D47' in _]): +3420 data.Nominal_D4x = { +3421 _['Sample']: _['D47'] +3422 for _ in anchors +3423 if 'D47' in _ +3424 } 3425 -3426 data2.refresh() -3427 data2.wg() -3428 data2.crunch() -3429 data2.standardize() -3430 data2.summary(dir = output_dir) -3431 data2.plot_sessions(dir = output_dir) -3432 data2.plot_residuals(dir = output_dir, filename = 'D48_residuals.pdf', kde = True) -3433 data2.plot_distribution_of_analyses(dir = output_dir) -3434 data2.save_D48_correl(dir = output_dir) -3435 -3436 table_of_analyses(data, data2, dir = output_dir) -3437 table_of_samples(data, data2, dir = output_dir) -3438 table_of_sessions(data, data2, dir = output_dir) -3439 -3440def __cli(): -3441 _app() +3426 data.refresh() +3427 data.wg() +3428 data.crunch() +3429 data.standardize() +3430 data.summary(dir = output_dir) +3431 data.plot_residuals(dir = output_dir, filename = 'D47_residuals.pdf', kde = True) +3432 data.plot_bulk_compositions(dir = output_dir + '/bulk_compositions') +3433 data.plot_sessions(dir = output_dir) +3434 data.save_D47_correl(dir = output_dir) +3435 +3436 if not run_D48: +3437 data.table_of_samples(dir = output_dir) +3438 data.table_of_analyses(dir = output_dir) +3439 data.table_of_sessions(dir = output_dir) +3440 +3441 +3442 if run_D48: +3443 data2 = D48data() +3444 print(rawdata) +3445 data2.read(rawdata) +3446 +3447 data2 = D48data([r for r in data2 if r['UID'] not in exclude_uid and r['Sample'] not in exclude_sample]) +3448 +3449 if anchors != 'none': +3450 if len([_ for _ in anchors if 'd13C_VPDB' in _]): +3451 data2.Nominal_d13C_VPDB = { +3452 _['Sample']: _['d13C_VPDB'] +3453 for _ in anchors +3454 if 'd13C_VPDB' in _ +3455 } +3456 if len([_ for _ in anchors if 'd18O_VPDB' in _]): +3457 data2.Nominal_d18O_VPDB = { +3458 _['Sample']: _['d18O_VPDB'] +3459 for _ in anchors +3460 if 'd18O_VPDB' in _ +3461 } +3462 if len([_ for _ in anchors if 'D48' in _]): +3463 data2.Nominal_D4x = { +3464 _['Sample']: _['D48'] +3465 for _ in anchors +3466 if 'D48' in _ +3467 } +3468 +3469 data2.refresh() +3470 data2.wg() +3471 data2.crunch() +3472 data2.standardize() +3473 data2.summary(dir = output_dir) +3474 data2.plot_sessions(dir = output_dir) +3475 data2.plot_residuals(dir = output_dir, filename = 'D48_residuals.pdf', kde = True) +3476 data2.plot_distribution_of_analyses(dir = output_dir) +3477 data2.save_D48_correl(dir = output_dir) +3478 +3479 table_of_analyses(data, data2, dir = output_dir) +3480 table_of_samples(data, data2, dir = output_dir) +3481 table_of_sessions(data, data2, dir = output_dir) +3482 +3483def __cli(): +3484 _app() @@ -5242,66 +5300,66 @@

    4. API Documentation

    ––– –––––––––– –––––– ––––––––––– –––––––––––– ––––––––– ––––––––– –––––––––– –––––––––– –––––––––– –––––––––– –––––––––– ––––––––– ––––––––– ––––––––– –––––––– UID Session Sample d13Cwg_VPDB d18Owg_VSMOW d45 d46 d47 d48 d49 d13C_VPDB d18O_VSMOW D47raw D48raw D49raw D47 ––– –––––––––– –––––– ––––––––––– –––––––––––– ––––––––– ––––––––– –––––––––– –––––––––– –––––––––– –––––––––– –––––––––– ––––––––– ––––––––– ––––––––– –––––––– -1 Session_01 ETH-1 -4.000 26.000 5.995601 10.755323 16.116087 21.285428 27.780042 1.998631 36.986704 -0.696924 -0.333640 0.008600 0.201787 -2 Session_01 ETH-2 -4.000 26.000 -5.974124 -5.955517 -12.668784 -12.208184 -18.023381 -10.163274 19.943159 -0.694902 -0.336672 -0.063946 0.215880 -3 Session_01 BAR -4.000 26.000 -9.915975 10.968470 0.153453 21.749385 10.707292 -14.995822 37.241294 -0.286638 -0.301325 -0.157376 0.612868 -4 Session_01 BAR -4.000 26.000 -9.959983 10.926995 0.053806 21.724901 10.707292 -15.041279 37.199026 -0.300066 -0.243252 -0.029371 0.599675 -5 Session_01 FOO -4.000 26.000 -0.848028 2.874679 1.346196 5.439150 4.665655 -5.017230 28.951964 -0.601502 -0.316664 -0.081898 0.302042 -6 Session_01 FOO -4.000 26.000 -0.838118 2.819853 1.310384 5.326005 4.665655 -5.004629 28.895933 -0.593755 -0.319861 0.014956 0.309692 -7 Session_01 ETH-3 -4.000 26.000 5.727341 11.211663 16.713472 22.364770 28.306614 1.695479 37.453503 -0.278056 -0.180158 -0.082015 0.614365 -8 Session_01 ETH-1 -4.000 26.000 6.010276 10.840276 16.207960 21.475150 27.780042 2.011176 37.073454 -0.704188 -0.315986 -0.172089 0.194589 -9 Session_01 ETH-3 -4.000 26.000 5.755174 11.255104 16.792797 22.451660 28.306614 1.723596 37.497816 -0.270825 -0.181089 -0.195908 0.621458 -10 Session_01 ETH-1 -4.000 26.000 6.049381 10.706856 16.135579 21.196941 27.780042 2.057827 36.937067 -0.685751 -0.324384 0.045870 0.212791 -11 Session_01 ETH-2 -4.000 26.000 -5.982229 -6.110437 -12.827036 -12.492272 -18.023381 -10.166188 19.784916 -0.693555 -0.312598 0.251040 0.217274 -12 Session_01 ETH-2 -4.000 26.000 -5.991278 -5.995054 -12.741562 -12.184075 -18.023381 -10.180122 19.902809 -0.711697 -0.232746 0.032602 0.199357 -13 Session_01 BAR -4.000 26.000 -9.920507 10.903408 0.065076 21.704075 10.707292 -14.998270 37.174839 -0.307018 -0.216978 -0.026076 0.592818 -14 Session_01 FOO -4.000 26.000 -0.876454 2.906764 1.341194 5.490264 4.665655 -5.048760 28.984806 -0.608593 -0.329808 -0.114437 0.295055 -15 Session_01 ETH-3 -4.000 26.000 5.734896 11.229855 16.740410 22.402091 28.306614 1.702875 37.472070 -0.276998 -0.179635 -0.125368 0.615396 -16 Session_02 ETH-1 -4.000 26.000 6.019963 10.773112 16.163825 21.331060 27.780042 2.029040 37.042346 -0.692234 -0.324161 -0.051788 0.207075 -17 Session_02 ETH-2 -4.000 26.000 -5.950370 -5.959974 -12.650784 -12.197864 -18.023381 -10.143809 19.897777 -0.696916 -0.317263 -0.080604 0.216441 -18 Session_02 ETH-3 -4.000 26.000 5.716356 11.091821 16.582487 22.123857 28.306614 1.692901 37.370126 -0.279100 -0.178789 0.162540 0.624067 -19 Session_02 FOO -4.000 26.000 -0.819742 2.826793 1.317044 5.330616 4.665655 -4.986618 28.903335 -0.612871 -0.329113 -0.018244 0.294481 -20 Session_02 BAR -4.000 26.000 -9.957566 10.903888 0.031785 21.739434 10.707292 -15.048386 37.213724 -0.302139 -0.183327 0.012926 0.608897 -21 Session_02 ETH-3 -4.000 26.000 5.757137 11.232751 16.744567 22.398244 28.306614 1.731295 37.514660 -0.298533 -0.189123 -0.154557 0.604363 -22 Session_02 FOO -4.000 26.000 -0.848415 2.849823 1.308081 5.427767 4.665655 -5.018107 28.927036 -0.614791 -0.278426 -0.032784 0.292547 -23 Session_02 ETH-3 -4.000 26.000 5.719281 11.207303 16.681693 22.370886 28.306614 1.691780 37.488633 -0.296801 -0.165556 -0.065004 0.606143 -24 Session_02 BAR -4.000 26.000 -9.936020 10.862339 0.024660 21.563307 10.707292 -15.023836 37.171034 -0.291333 -0.273498 0.070452 0.619812 -25 Session_02 ETH-1 -4.000 26.000 5.993918 10.617469 15.991900 21.070358 27.780042 2.006934 36.882679 -0.683329 -0.271476 0.278458 0.216152 -26 Session_02 FOO -4.000 26.000 -0.835046 2.870518 1.355370 5.487896 4.665655 -5.004585 28.948243 -0.601666 -0.259900 -0.087592 0.305777 -27 Session_02 ETH-1 -4.000 26.000 6.030532 10.851030 16.245571 21.457100 27.780042 2.037466 37.122284 -0.698413 -0.354920 -0.214443 0.200795 -28 Session_02 ETH-2 -4.000 26.000 -5.993476 -5.944866 -12.696865 -12.149754 -18.023381 -10.190430 19.913381 -0.713779 -0.298963 -0.064251 0.199436 -29 Session_02 BAR -4.000 26.000 -9.963888 10.865863 -0.023549 21.615868 10.707292 -15.053743 37.174715 -0.313906 -0.229031 0.093637 0.597041 -30 Session_02 ETH-2 -4.000 26.000 -5.982371 -6.036210 -12.762399 -12.309944 -18.023381 -10.175178 19.819614 -0.701348 -0.277354 0.104418 0.212021 -31 Session_03 ETH-3 -4.000 26.000 5.718991 11.146227 16.640814 22.243185 28.306614 1.689442 37.449023 -0.277332 -0.169668 0.053997 0.623187 -32 Session_03 ETH-1 -4.000 26.000 5.994622 10.743980 16.116098 21.243734 27.780042 1.997857 37.033567 -0.684883 -0.352014 0.031692 0.214449 -33 Session_03 ETH-3 -4.000 26.000 5.748546 11.079879 16.580826 22.120063 28.306614 1.723364 37.380534 -0.302133 -0.158882 0.151641 0.598318 -34 Session_03 ETH-1 -4.000 26.000 6.004078 10.683951 16.045192 21.214355 27.780042 2.010134 36.971642 -0.705956 -0.262026 0.138399 0.193323 -35 Session_03 FOO -4.000 26.000 -0.873798 2.820799 1.272165 5.370745 4.665655 -5.028782 28.878917 -0.596008 -0.277258 0.051165 0.306090 +1 Session_01 ETH-1 -4.000 26.000 6.049381 10.706856 16.135579 21.196941 27.780042 2.057827 36.937067 -0.685751 -0.324384 0.045870 0.212791 +2 Session_01 ETH-3 -4.000 26.000 5.755174 11.255104 16.792797 22.451660 28.306614 1.723596 37.497816 -0.270825 -0.181089 -0.195908 0.621458 +3 Session_01 ETH-2 -4.000 26.000 -5.982229 -6.110437 -12.827036 -12.492272 -18.023381 -10.166188 19.784916 -0.693555 -0.312598 0.251040 0.217274 +4 Session_01 ETH-1 -4.000 26.000 5.995601 10.755323 16.116087 21.285428 27.780042 1.998631 36.986704 -0.696924 -0.333640 0.008600 0.201787 +5 Session_01 BAR -4.000 26.000 -9.920507 10.903408 0.065076 21.704075 10.707292 -14.998270 37.174839 -0.307018 -0.216978 -0.026076 0.592818 +6 Session_01 FOO -4.000 26.000 -0.876454 2.906764 1.341194 5.490264 4.665655 -5.048760 28.984806 -0.608593 -0.329808 -0.114437 0.295055 +7 Session_01 FOO -4.000 26.000 -0.838118 2.819853 1.310384 5.326005 4.665655 -5.004629 28.895933 -0.593755 -0.319861 0.014956 0.309692 +8 Session_01 ETH-2 -4.000 26.000 -5.974124 -5.955517 -12.668784 -12.208184 -18.023381 -10.163274 19.943159 -0.694902 -0.336672 -0.063946 0.215880 +9 Session_01 ETH-3 -4.000 26.000 5.727341 11.211663 16.713472 22.364770 28.306614 1.695479 37.453503 -0.278056 -0.180158 -0.082015 0.614365 +10 Session_01 FOO -4.000 26.000 -0.848028 2.874679 1.346196 5.439150 4.665655 -5.017230 28.951964 -0.601502 -0.316664 -0.081898 0.302042 +11 Session_01 BAR -4.000 26.000 -9.959983 10.926995 0.053806 21.724901 10.707292 -15.041279 37.199026 -0.300066 -0.243252 -0.029371 0.599675 +12 Session_01 BAR -4.000 26.000 -9.915975 10.968470 0.153453 21.749385 10.707292 -14.995822 37.241294 -0.286638 -0.301325 -0.157376 0.612868 +13 Session_01 ETH-3 -4.000 26.000 5.734896 11.229855 16.740410 22.402091 28.306614 1.702875 37.472070 -0.276998 -0.179635 -0.125368 0.615396 +14 Session_01 ETH-2 -4.000 26.000 -5.991278 -5.995054 -12.741562 -12.184075 -18.023381 -10.180122 19.902809 -0.711697 -0.232746 0.032602 0.199357 +15 Session_01 ETH-1 -4.000 26.000 6.010276 10.840276 16.207960 21.475150 27.780042 2.011176 37.073454 -0.704188 -0.315986 -0.172089 0.194589 +16 Session_02 ETH-3 -4.000 26.000 5.757137 11.232751 16.744567 22.398244 28.306614 1.731295 37.514660 -0.298533 -0.189123 -0.154557 0.604363 +17 Session_02 ETH-1 -4.000 26.000 5.993918 10.617469 15.991900 21.070358 27.780042 2.006934 36.882679 -0.683329 -0.271476 0.278458 0.216152 +18 Session_02 ETH-3 -4.000 26.000 5.719281 11.207303 16.681693 22.370886 28.306614 1.691780 37.488633 -0.296801 -0.165556 -0.065004 0.606143 +19 Session_02 ETH-3 -4.000 26.000 5.716356 11.091821 16.582487 22.123857 28.306614 1.692901 37.370126 -0.279100 -0.178789 0.162540 0.624067 +20 Session_02 ETH-1 -4.000 26.000 6.030532 10.851030 16.245571 21.457100 27.780042 2.037466 37.122284 -0.698413 -0.354920 -0.214443 0.200795 +21 Session_02 BAR -4.000 26.000 -9.963888 10.865863 -0.023549 21.615868 10.707292 -15.053743 37.174715 -0.313906 -0.229031 0.093637 0.597041 +22 Session_02 FOO -4.000 26.000 -0.819742 2.826793 1.317044 5.330616 4.665655 -4.986618 28.903335 -0.612871 -0.329113 -0.018244 0.294481 +23 Session_02 ETH-1 -4.000 26.000 6.019963 10.773112 16.163825 21.331060 27.780042 2.029040 37.042346 -0.692234 -0.324161 -0.051788 0.207075 +24 Session_02 ETH-2 -4.000 26.000 -5.982371 -6.036210 -12.762399 -12.309944 -18.023381 -10.175178 19.819614 -0.701348 -0.277354 0.104418 0.212021 +25 Session_02 FOO -4.000 26.000 -0.835046 2.870518 1.355370 5.487896 4.665655 -5.004585 28.948243 -0.601666 -0.259900 -0.087592 0.305777 +26 Session_02 ETH-2 -4.000 26.000 -5.950370 -5.959974 -12.650784 -12.197864 -18.023381 -10.143809 19.897777 -0.696916 -0.317263 -0.080604 0.216441 +27 Session_02 BAR -4.000 26.000 -9.936020 10.862339 0.024660 21.563307 10.707292 -15.023836 37.171034 -0.291333 -0.273498 0.070452 0.619812 +28 Session_02 FOO -4.000 26.000 -0.848415 2.849823 1.308081 5.427767 4.665655 -5.018107 28.927036 -0.614791 -0.278426 -0.032784 0.292547 +29 Session_02 BAR -4.000 26.000 -9.957566 10.903888 0.031785 21.739434 10.707292 -15.048386 37.213724 -0.302139 -0.183327 0.012926 0.608897 +30 Session_02 ETH-2 -4.000 26.000 -5.993476 -5.944866 -12.696865 -12.149754 -18.023381 -10.190430 19.913381 -0.713779 -0.298963 -0.064251 0.199436 +31 Session_03 FOO -4.000 26.000 -0.800284 2.851299 1.376828 5.379547 4.665655 -4.951581 28.910199 -0.597293 -0.329315 -0.087015 0.304784 +32 Session_03 ETH-3 -4.000 26.000 5.753467 11.206589 16.719131 22.373244 28.306614 1.723960 37.511190 -0.294350 -0.161838 -0.099835 0.606103 +33 Session_03 ETH-2 -4.000 26.000 -5.997147 -5.905858 -12.655382 -12.081612 -18.023381 -10.165400 19.891551 -0.706536 -0.308464 -0.137414 0.197550 +34 Session_03 FOO -4.000 26.000 -0.873798 2.820799 1.272165 5.370745 4.665655 -5.028782 28.878917 -0.596008 -0.277258 0.051165 0.306090 +35 Session_03 BAR -4.000 26.000 -9.928709 10.989665 0.148059 21.852677 10.707292 -14.976237 37.324152 -0.299358 -0.242185 -0.184835 0.603855 36 Session_03 ETH-2 -4.000 26.000 -6.000290 -5.947172 -12.697463 -12.164602 -18.023381 -10.167221 19.848953 -0.705037 -0.309350 -0.052386 0.199061 -37 Session_03 ETH-2 -4.000 26.000 -5.997147 -5.905858 -12.655382 -12.081612 -18.023381 -10.165400 19.891551 -0.706536 -0.308464 -0.137414 0.197550 -38 Session_03 ETH-1 -4.000 26.000 6.040566 10.786620 16.205283 21.374963 27.780042 2.045244 37.077432 -0.685706 -0.307909 -0.099869 0.213609 -39 Session_03 BAR -4.000 26.000 -9.952115 11.034508 0.169809 21.885915 10.707292 -15.002819 37.370451 -0.296804 -0.298351 -0.246731 0.606414 -40 Session_03 FOO -4.000 26.000 -0.800284 2.851299 1.376828 5.379547 4.665655 -4.951581 28.910199 -0.597293 -0.329315 -0.087015 0.304784 -41 Session_03 FOO -4.000 26.000 -0.823857 2.761300 1.258060 5.239992 4.665655 -4.973383 28.817444 -0.603327 -0.288652 0.114488 0.298751 -42 Session_03 ETH-2 -4.000 26.000 -6.008525 -5.909707 -12.647727 -12.075913 -18.023381 -10.177379 19.887608 -0.683183 -0.294956 -0.117608 0.220975 -43 Session_03 BAR -4.000 26.000 -9.957114 10.898997 0.044946 21.602296 10.707292 -15.003175 37.230716 -0.284699 -0.307849 0.021944 0.618578 -44 Session_03 ETH-3 -4.000 26.000 5.753467 11.206589 16.719131 22.373244 28.306614 1.723960 37.511190 -0.294350 -0.161838 -0.099835 0.606103 -45 Session_03 BAR -4.000 26.000 -9.928709 10.989665 0.148059 21.852677 10.707292 -14.976237 37.324152 -0.299358 -0.242185 -0.184835 0.603855 -46 Session_04 ETH-1 -4.000 26.000 6.017312 10.735930 16.123043 21.270597 27.780042 2.005824 36.995214 -0.693479 -0.309795 0.023309 0.208980 -47 Session_04 BAR -4.000 26.000 -9.926078 10.884823 0.060864 21.650722 10.707292 -15.002880 37.185606 -0.287358 -0.232425 0.016044 0.611760 -48 Session_04 ETH-3 -4.000 26.000 5.739420 11.128582 16.641344 22.166106 28.306614 1.695046 37.399884 -0.280608 -0.210162 0.066645 0.614665 -49 Session_04 BAR -4.000 26.000 -9.931741 10.819830 -0.023748 21.529372 10.707292 -15.006533 37.118743 -0.302866 -0.222623 0.148462 0.596536 -50 Session_04 ETH-2 -4.000 26.000 -5.986501 -5.915157 -12.656583 -12.060382 -18.023381 -10.182247 19.889836 -0.709603 -0.268277 -0.130450 0.199604 -51 Session_04 BAR -4.000 26.000 -9.951025 10.951923 0.089386 21.738926 10.707292 -15.031949 37.254709 -0.298065 -0.278834 -0.087463 0.601230 -52 Session_04 ETH-1 -4.000 26.000 6.029937 10.766997 16.151273 21.345479 27.780042 2.018148 37.027152 -0.708855 -0.297953 -0.050465 0.193862 -53 Session_04 ETH-3 -4.000 26.000 5.751908 11.207110 16.726741 22.380392 28.306614 1.705481 37.480657 -0.285776 -0.155878 -0.099197 0.609567 -54 Session_04 ETH-3 -4.000 26.000 5.798016 11.254135 16.832228 22.432473 28.306614 1.752928 37.528936 -0.275047 -0.197935 -0.239408 0.620088 -55 Session_04 ETH-2 -4.000 26.000 -5.973623 -5.975018 -12.694278 -12.194472 -18.023381 -10.166297 19.828211 -0.701951 -0.283570 -0.025935 0.207135 -56 Session_04 ETH-1 -4.000 26.000 6.023822 10.730714 16.121184 21.235757 27.780042 2.012958 36.989833 -0.696908 -0.333582 0.026555 0.205610 -57 Session_04 FOO -4.000 26.000 -0.853969 2.805035 1.267571 5.353907 4.665655 -5.030523 28.850660 -0.605611 -0.262571 0.060903 0.298685 -58 Session_04 FOO -4.000 26.000 -0.791191 2.708220 1.256167 5.145784 4.665655 -4.960004 28.750896 -0.586913 -0.276505 0.183674 0.317065 -59 Session_04 ETH-2 -4.000 26.000 -5.966627 -5.893789 -12.597717 -12.120719 -18.023381 -10.161842 19.911776 -0.691757 -0.372308 -0.193986 0.217132 -60 Session_04 FOO -4.000 26.000 -0.848192 2.777763 1.251297 5.280272 4.665655 -5.023358 28.822585 -0.601094 -0.281419 0.108186 0.303128 +37 Session_03 ETH-2 -4.000 26.000 -6.008525 -5.909707 -12.647727 -12.075913 -18.023381 -10.177379 19.887608 -0.683183 -0.294956 -0.117608 0.220975 +38 Session_03 ETH-3 -4.000 26.000 5.748546 11.079879 16.580826 22.120063 28.306614 1.723364 37.380534 -0.302133 -0.158882 0.151641 0.598318 +39 Session_03 FOO -4.000 26.000 -0.823857 2.761300 1.258060 5.239992 4.665655 -4.973383 28.817444 -0.603327 -0.288652 0.114488 0.298751 +40 Session_03 ETH-1 -4.000 26.000 5.994622 10.743980 16.116098 21.243734 27.780042 1.997857 37.033567 -0.684883 -0.352014 0.031692 0.214449 +41 Session_03 ETH-3 -4.000 26.000 5.718991 11.146227 16.640814 22.243185 28.306614 1.689442 37.449023 -0.277332 -0.169668 0.053997 0.623187 +42 Session_03 ETH-1 -4.000 26.000 6.040566 10.786620 16.205283 21.374963 27.780042 2.045244 37.077432 -0.685706 -0.307909 -0.099869 0.213609 +43 Session_03 BAR -4.000 26.000 -9.952115 11.034508 0.169809 21.885915 10.707292 -15.002819 37.370451 -0.296804 -0.298351 -0.246731 0.606414 +44 Session_03 ETH-1 -4.000 26.000 6.004078 10.683951 16.045192 21.214355 27.780042 2.010134 36.971642 -0.705956 -0.262026 0.138399 0.193323 +45 Session_03 BAR -4.000 26.000 -9.957114 10.898997 0.044946 21.602296 10.707292 -15.003175 37.230716 -0.284699 -0.307849 0.021944 0.618578 +46 Session_04 ETH-2 -4.000 26.000 -5.966627 -5.893789 -12.597717 -12.120719 -18.023381 -10.161842 19.911776 -0.691757 -0.372308 -0.193986 0.217132 +47 Session_04 ETH-3 -4.000 26.000 5.751908 11.207110 16.726741 22.380392 28.306614 1.705481 37.480657 -0.285776 -0.155878 -0.099197 0.609567 +48 Session_04 BAR -4.000 26.000 -9.951025 10.951923 0.089386 21.738926 10.707292 -15.031949 37.254709 -0.298065 -0.278834 -0.087463 0.601230 +49 Session_04 FOO -4.000 26.000 -0.848192 2.777763 1.251297 5.280272 4.665655 -5.023358 28.822585 -0.601094 -0.281419 0.108186 0.303128 +50 Session_04 ETH-1 -4.000 26.000 6.017312 10.735930 16.123043 21.270597 27.780042 2.005824 36.995214 -0.693479 -0.309795 0.023309 0.208980 +51 Session_04 ETH-2 -4.000 26.000 -5.973623 -5.975018 -12.694278 -12.194472 -18.023381 -10.166297 19.828211 -0.701951 -0.283570 -0.025935 0.207135 +52 Session_04 BAR -4.000 26.000 -9.931741 10.819830 -0.023748 21.529372 10.707292 -15.006533 37.118743 -0.302866 -0.222623 0.148462 0.596536 +53 Session_04 ETH-1 -4.000 26.000 6.023822 10.730714 16.121184 21.235757 27.780042 2.012958 36.989833 -0.696908 -0.333582 0.026555 0.205610 +54 Session_04 FOO -4.000 26.000 -0.791191 2.708220 1.256167 5.145784 4.665655 -4.960004 28.750896 -0.586913 -0.276505 0.183674 0.317065 +55 Session_04 FOO -4.000 26.000 -0.853969 2.805035 1.267571 5.353907 4.665655 -5.030523 28.850660 -0.605611 -0.262571 0.060903 0.298685 +56 Session_04 ETH-2 -4.000 26.000 -5.986501 -5.915157 -12.656583 -12.060382 -18.023381 -10.182247 19.889836 -0.709603 -0.268277 -0.130450 0.199604 +57 Session_04 ETH-3 -4.000 26.000 5.739420 11.128582 16.641344 22.166106 28.306614 1.695046 37.399884 -0.280608 -0.210162 0.066645 0.614665 +58 Session_04 BAR -4.000 26.000 -9.926078 10.884823 0.060864 21.650722 10.707292 -15.002880 37.185606 -0.287358 -0.232425 0.016044 0.611760 +59 Session_04 ETH-1 -4.000 26.000 6.029937 10.766997 16.151273 21.345479 27.780042 2.018148 37.027152 -0.708855 -0.297953 -0.050465 0.193862 +60 Session_04 ETH-3 -4.000 26.000 5.798016 11.254135 16.832228 22.432473 28.306614 1.752928 37.528936 -0.275047 -0.197935 -0.239408 0.620088 ––– –––––––––– –––––– ––––––––––– –––––––––––– ––––––––– ––––––––– –––––––––– –––––––––– –––––––––– –––––––––– –––––––––– ––––––––– ––––––––– ––––––––– –––––––– @@ -11860,7 +11918,7 @@
    Inherited Members
    3241 reference frame. 3242 3243 By default equal to (after [Fiebig et al. (2019)](https://doi.org/10.1016/j.chemgeo.2019.05.019), -3244 Fiebig et al. (in press)): +3244 [Fiebig et al. (2021)](https://doi.org/10.1016/j.gca.2021.07.012)): 3245 3246 ```py 3247 { @@ -11940,7 +11998,7 @@
    Inherited Members
    reference frame.

    By default equal to (after Fiebig et al. (2019), -Fiebig et al. (in press)):

    +Fiebig et al. (2021)):

    {
    @@ -12066,6 +12124,225 @@ 
    Inherited Members
    +
    + +
    + + class + D49data(D4xdata): + + + +
    + +
    3281class D49data(D4xdata):
    +3282	'''
    +3283	Store and process data for a large set of Δ49 analyses,
    +3284	usually comprising more than one analytical session.
    +3285	'''
    +3286	
    +3287	Nominal_D4x = {"1000C": 0.0, "25C": 2.228}  # Wang 2004
    +3288	'''
    +3289	Nominal Δ49 values assigned to the Δ49 anchor samples, used by
    +3290	`D49data.standardize()` to normalize unknown samples to an absolute Δ49
    +3291	reference frame.
    +3292
    +3293	By default equal to (after [Wang et al. (2004)](https://doi.org/10.1016/j.gca.2004.05.039)):
    +3294
    +3295	```py
    +3296	{
    +3297		"1000C": 0.0,
    +3298		"25C": 2.228
    +3299	}
    +3300	```
    +3301	'''
    +3302	
    +3303	@property
    +3304	def Nominal_D49(self):
    +3305		return self.Nominal_D4x
    +3306	
    +3307	@Nominal_D49.setter
    +3308	def Nominal_D49(self, new):
    +3309		self.Nominal_D4x = dict(**new)
    +3310		self.refresh()
    +3311	
    +3312	def __init__(self, l=[], **kwargs):
    +3313		'''
    +3314		**Parameters:** same as `D4xdata.__init__()`
    +3315		'''
    +3316		D4xdata.__init__(self, l=l, mass='49', **kwargs)
    +3317	
    +3318	def save_D49_correl(self, *args, **kwargs):
    +3319		return self._save_D4x_correl(*args, **kwargs)
    +3320	
    +3321	save_D49_correl.__doc__ = D4xdata._save_D4x_correl.__doc__.replace('D4x', 'D49')
    +
    + + +

    Store and process data for a large set of Δ49 analyses, +usually comprising more than one analytical session.

    +
    + + +
    + +
    + + D49data(l=[], **kwargs) + + + +
    + +
    3312	def __init__(self, l=[], **kwargs):
    +3313		'''
    +3314		**Parameters:** same as `D4xdata.__init__()`
    +3315		'''
    +3316		D4xdata.__init__(self, l=l, mass='49', **kwargs)
    +
    + + +

    Parameters: same as D4xdata.__init__()

    +
    + + +
    +
    +
    + Nominal_D4x = +{'1000C': 0.0, '25C': 2.228} + + +
    + + +

    Nominal Δ49 values assigned to the Δ49 anchor samples, used by +D49data.standardize() to normalize unknown samples to an absolute Δ49 +reference frame.

    + +

    By default equal to (after Wang et al. (2004)):

    + +
    +
    {
    +        "1000C": 0.0,
    +        "25C": 2.228
    +}
    +
    +
    +
    + + +
    +
    + +
    + + def + save_D49_correl(self, *args, **kwargs): + + + +
    + +
    3318	def save_D49_correl(self, *args, **kwargs):
    +3319		return self._save_D4x_correl(*args, **kwargs)
    +
    + + +

    Save D49 values along with their SE and correlation matrix.

    + +

    Parameters

    + +
      +
    • samples: Only these samples are output (by default: all samples).
    • +
    • dir: the directory in which to save the faile (by defaut: output)
    • +
    • filename: the name to the csv file to write to (by default: D49_correl.csv)
    • +
    • D49_precision: the precision to use when writing D49 and D49_SE values (by default: 4)
    • +
    • correl_precision: the precision to use when writing correlation factor values (by default: 4)
    • +
    +
    + + +
    + +
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