The Database Infrastructure for Mass Spectrometry (DIMSpec) project
Data hub and data tool repository related to the NIST PFAS Program.
Data of PFAS-related lawsuits used to produce the May 23, 2022 Bloomberg Law story, "Companies Face Billions in Damages as PFAS Lawsuits Flood Courts"
US drinking water quality data by ZIP code: EPA violations, typed lead/copper evidence, PFAS, radon, flood risk, and Home Safety Scores for 42,679 ZIPs. 66 federal/state sources. Updated weekly. CC BY 4.0.
Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water
Core scripts for FluoroMatch, LipidMatch, and PolyMatch
This repository provides the code for machine learning models predicting the partitioning coefficient of PFASs and all associated raw datasets.
A reproducible machine learning pipeline integrating EPA ECOTOX and CompTox datasets to model PFAS bioaccumulation across species
Semi-analytical modeling of PFAS transport
Rapid screening: degradation-relevant properties of forever chemicals
A chemical kinetic simulation and economic optimization framework evaluating Advanced Oxidation Process (AOP) feasibility for local PFAS groundwater remediation.
The Contaminant Observations and Samples Ontology (ContaminOSO)
QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users to automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.
Decentralized environmental monitoring network on Cardano – VerdantWatch Catalyst Fund15 proposal
RFdiffusion -> ProteinMPNN -> ESMFold pipeline generating candidate enzymes; 30 shortlisted designs against fluoroacetate dehalogenase's active site as a stand-in PFAS target
Martini 3 coarse-grained models and GROMACS simulation files for linear PFAS
AquaContam: ML benchmark for predicting PFAS and heavy-metal contamination in U.S. drinking water
Data Analysis for targeted LCMS Analysis
Associated repository for the "Forever Chemicals, Broken Trust: The PFAS Crisis Explained" 15 minute discourse podcast on YouTube!
Natural variation in transplacental transfer efficiency exposes distinct transcriptional network architectures of PFAS effects on birth weight and gestational age
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