texas-psm 0.2.1

Bayesian GDGT–temperature utilities

Pre-release: This software is under active development. APIs may change before v1.0.0 (first stable release at paper acceptance).

TEXAS — A proxy system model for TetraEther indeX of Ammonia oxidizerS

TEXAS (texas-psm) is a Python package for Bayesian calibration of the TEX86 paleothermometer. It fits hierarchical generalized-logistic Stan models to isoGDGT proxy data (Scaled RI) for thermal responses — with optional non-thermal corrections for AOA ecology (GDGT-2/3 ratio) and nutrient effects (NO₃) — and reconstructs paleotemperatures from new sediment records with full posterior uncertainty.

📦 Installation   📖 Documentation   🤝 Contributing   📄 License

---

What it does

TEXAS implements a two-stage workflow:

Stage	Description
Forward calibration	Fit a generalized logistic curve (Scaled RI → temperature) to culture, mesocosm, and/or coretop data using a hierarchical Bayesian Stan model. Outputs a compressed posterior .nc file.
Inverse reconstruction (invT)	Predict paleotemperatures from Scaled RI observations by marginalizing over posterior parameter draws. Returns a full posterior temperature distribution per sample.

Optional non-thermal corrections for GDGT-2/3 ratio (β_{G₂/₃}) and NO₃ (β_{NO₃}) are supported via an Error-in-Variables (EIV) Stan model that separates analytical measurement error from oceanographic process noise. Inverse models use reduce_sum for within-chain parallelism.

---

Quick start

pip install texas-psm

import TEXAS

# Download pre-computed posteriors from Zenodo (~0.3 MB for univariate)
TEXAS.download_posteriors(["gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3"])

# Forward: temperature → Scaled RI
result = TEXAS.predict_proxy_from_T(
    temperatures=[15, 20, 25, 30],
    posterior="gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3",
)

# Inverse: Scaled RI → temperature
result = TEXAS.predict_T_from_proxyObs(
    proxyObs=my_ri_array,
    prior_mu_t=15.0, prior_sigma_t=10.0,
    fwd_posterior="gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3",
    temptype="SST",
)
result["p50"]   # median temperature (°C)
result["p5"]    # 5th percentile
result["p95"]   # 95th percentile

For Docker, conda-lock, and development installs, see Installation.

---

Data and posteriors

Pre-computed posteriors and training data are hosted on Zenodo: https://doi.org/10.5281/zenodo.20032542

import TEXAS

TEXAS.download_all()               # posteriors + training CSVs
TEXAS.download_posteriors()        # forward posteriors only (~158 MB total;
                                   # EIV multiv posteriors are ~78 MB each)
TEXAS.download_training_data()     # training CSVs + CMEMS NO₃ field

Pass names= to download only what you need:

# Univariate SST posterior — ~0.3 MB
TEXAS.download_posteriors(["gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3"])

Load a posterior directly from disk (no cache lookup):

import xarray as xr
ds = xr.load_dataset("/path/to/posterior.nc")
result = TEXAS.predict_T_from_proxyObs(..., fwd_posterior=ds)

Check what is cached:

TEXAS.list_posteriors()

Install method	Posteriors	Training data
pip install texas-psm	~/.texas/cache/TEXAS_posterior_cache/	~/.texas/data/spreadsheets/
From source (pip install -e .)	data/cache/TEXAS_posterior_cache/	data/spreadsheets/

---

Example usage

import numpy as np
import xarray as xr
from TEXAS import compute_scaledRI, predict_proxy_from_T, predict_T_from_proxyObs

# ── Compute Scaled Ring Index from raw GDGT abundances ────────────────────────
df["scaledRI_cren3"] = compute_scaledRI(
    df["GDGT-0"], df["GDGT-1"], df["GDGT-2"], df["GDGT-3"],
    df["cren"],   df["cren_prime"],          # cren_rings=3 by default (RI₀₋₃)
)

# ── Forward prediction (temperature → proxy) ──────────────────────────────────
result = predict_proxy_from_T(
    temperatures=np.linspace(5, 35, 100),
    posterior="gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3",
)
# result["p50"], result["p5"], result["p95"] — numpy arrays

# ── Inverse reconstruction (proxy → temperature) ──────────────────────────────
result = predict_T_from_proxyObs(
    proxyObs=df["scaledRI_cren3"].values,
    prior_mu_t=15.0, prior_sigma_t=10.0,
    fwd_posterior="gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3",
    temptype="SST",
    save_results=True,   # write quantile .nc + .npz to the invT cache dir
)

# ── Multivariate model with NO₃ and GDGT-2/3 correction ──────────────────────
result = predict_T_from_proxyObs(
    proxyObs=df["scaledRI_cren3"].values,
    prior_mu_t=15.0, prior_sigma_t=10.0,
    fwd_posterior="gen_logi_fixed_hier_crtp_multiv_priorApprox_eiv_SST_gdgt23ratio_no3_1.0_scaledRI_cren3",
    temptype="SST",
    gdgt23ratio=df["gdgt23ratio"].values,
    no3=df["no3"].values,           # or: site_lat=, site_lon=, no3_dataset= for WOA23 lookup
)

# ── Pass a pre-loaded dataset (Colab / Google Drive) ──────────────────────────
ds = xr.load_dataset("/content/drive/MyDrive/posteriors/gen_logi_fixed_hier_crtp_univ_priorApprox_SST_scaledRI_cren3.nc")
result = predict_T_from_proxyObs(..., fwd_posterior=ds)

---

Repository layout

src/TEXAS/
  predict.py        High-level API: predict_proxy_from_T / predict_T_from_proxyObs
  stan/             Sampler, compiler, I/O, and invT orchestration
  stan_models/      Stan model files (.stan) — bundled in the pip package
  data/             Input data builders, filters, screening, ocean property lookups
  ensemble/         Posterior ensemble generation and model detection
  models/           Logistic curve functions and classical calibrations
  utils/            Path constants, system info, Zenodo download utilities
notebooks/
  manuscripts/      Finalized SI notebooks (SI_code1, SI_code2, SI_code3)
  quickstart_demo.ipynb
streamlit_app/      Drag-and-drop web interface (Streamlit)
docker/             Dockerfile and compose configuration
docs/               MkDocs documentation source
tests/              Unit tests

---

API at a glance

Function	Description
compute_scaledRI(gdgt0, …, cren_prime)	Compute Scaled RI (RI₀₋₃ by default) from six isoGDGT abundances
predict_proxy_from_T(temperatures, posterior, …)	Forward: temperature → proxy percentiles (pure Python)
predict_T_from_proxyObs(proxyObs, prior_mu_t, prior_sigma_t, fwd_posterior, …)	Inverse: proxy → temperature with full uncertainty (runs Stan); accepts name string or xr.Dataset
download_posteriors(names, …)	Download forward posteriors from Zenodo (with per-file size notice)
download_training_data(…)	Download training CSVs + CMEMS NO₃ field from Zenodo
list_posteriors()	Print and return .nc stems in the local cache
lookup_no3_from_woa(lat, lon, woa_dataset)	WOA23 NO₃ climatology lookup at drill-site coordinates
build_fwd_data(t_cul, proxy_cul, …)	Build validated Stan data dict for forward calibration
get_posterior(data, stan_file, temptype, proxy_name, …)	Run forward calibration Stan sampling
save_posterior(ds) / load_posterior(name)	Persist / load forward posterior as compressed NetCDF
set_cache_dir(path)	Override cache root at runtime
summarize_sampler_diagnostics(fit)	Divergences, R-hat, ESS, E-BFMI

Full API reference: https://paleolipidRR.github.io/TEXAS

---

Citation

If you use TEXAS in your research, please cite:

Rattanasriampaipong, R. et al. (in prep). TEXAS: A proxy system model for TEX86 paleothermometry. AGU Paleoceanography and Paleoclimatology.

See CITATION.cff for machine-readable citation metadata.

---

License

MIT © Ronnakrit Rattanasriampaipong — see LICENSE for the full text.