LeBauer, David | Engineering Papers

DOE OSTI2023

Automating methods for estimating metabolite volatility

The volatility of metabolites can influence their biological roles and inform optimal methods for their detection. Yet, volatility information is not readily available for the large number of described metabolites, limiting the exploration of volatility as a fundamental trait of metabolites. Here, we adapted methods to estimate vapor pressure from the functional group composition of individual molecules (SIMPOL.1) to predict the gas-phase partitioning of compounds in different environments. We implemented these methods in a new open pipeline called volcalc that uses chemoinformatic tools to automate these volatility estimates for all metabolites in an extensive and continuously updated pathway database: the Kyoto Encyclopedia of Genes and Genomes (KEGG) that connects metabolites, organisms, and reactions. We first benchmark the automated pipeline against a manually curated data set and show that the same category of volatility (e.g., nonvolatile, low, moderate, high) is predicted for 93% of compounds. We then demonstrate how volcalc might be used to generate and test hypotheses about the role of volatility in biological systems and organisms. Specifically, we estimate that 3.4 and 26.6% of compounds in KEGG have high volatility depending on the environment (soil vs. clean atmosphere, respectively) and that a core set of volatiles is shared among all domains of life (30%) with the largest proportion of kingdom-specific volatiles identified in bacteria. With volcalc , we lay a foundation for uncovering the role of the volatilome using an approach that is easily integrated with other bioinformatic pipelines and can be continually refined to consider additional dimensions to volatility. The volcalc package is an accessible tool to help design and test hypotheses on volatile metabolites and their unique roles in biological systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Predicting spring phenology in deciduous broadleaf forests: NEON phenology forecasting community challenge

Accurate models are important to predict how global climate change will continue to alter plant phenology and near-term ecological forecasts can be used to iteratively improve models and evaluate predictions that are made a priori. The Ecological Forecasting Initiative's National Ecological Observatory Network (NEON) Forecasting Challenge, is an open challenge to the community to forecast daily greenness values, measured through digital images collected by the PhenoCam Network at NEON sites before the data are collected. For the first round of the challenge, which is presented here, we forecasted canopy greenness throughout the spring at eight deciduous broadleaf sites to investigate when, where, and for what model type phenology forecast skill is highest. A total of 192,536 predictions were submitted, representing eighteen models, including a persistence and a day of year mean null models. We found that overall forecast skill was highest when forecasting earlier in the greenup curve compared to the end, for shorter lead times, for sites that greened up earlier, and when submitting forecasts during times other than near budburst. The models based on day of year historical mean had the highest predictive skill across the challenge period. In this first round of the challenge, by synthesizing across forecasts, we started to elucidate what factors affect the predictive skill of near-term phenology forecasts.

54 ENVIRONMENTAL SCIENCES↗