The International Union of Pure and Applied Chemistry has a long tradition of supporting the compilation of chemical data and their evaluation through direct projects, nomenclature and terminology work, and partnerships with international scientific bodies, government agencies, and other organizations. The IUPAC Interdivisional Subcommittee on Critical Evaluation of Data has been established to provide guidance on issues related to the evaluation of chemical data. In this first report, we define the general principles of the evaluation of scientific data and describe best practices and approaches to data evaluation in chemistry.

Polycyclic aromatic hydrocarbons (PAH) were measured in sediments from 14 locations in Port Valdez, Alaska in an effort to understand changes associated with the operation of a marine terminal where crude oil delivered by pipeline was transferred to tankers for marine shipment. Samples of surficial sediment were collected annually from 1989 through 2019 at water depths of roughly 30 to 240 m by haps corer of Van Veen grab. PAH concentrations were determined by flame-ionization gas chromatography from 1989 to 2002 and by single ion monitoring gas chromatography-mass spectrometry from 2003 to 2019. Geographic coordinates and environmental variables (water depth, total organic carbon, and sediment grain-size) were also determined. The data are useful for comparisons to trend data elsewhere as well as the investigation of measurement uncertainty in chemical measurements.

Sampling was conducted in Port Valdez, the site of the Valdez marine oil terminal where crude oil is loaded onto tankers for ocean shipment, to characterize sediment polycyclic aromatic hydrocarbons (PAH) concentrations arising from discharge of treated ballast-water from 1989 to 2019. Sediment PAH concentrations have declined since 1991 due to technological improvements in ballast water treatment processes and reductions in the volume of water treated. Spatial variations are associated with water depth reflecting geological and oceanographic characteristics. Comparisons between uncorrected hydrocarbon (compatible with data from 1989 to 2002) and surrogate-corrected concentrations for 2003-2019 suggest minor influence by corrections on inferences. It appears that if reliable measurements are made, the number of analytes and surrogate corrections have minimal influence for characterizing the directions and strengths of spatial and temporal change like that observed in Port Valdez. At present, PAH concentrations in the study area represent low risk for ecological effects.

We examine the use of surrogates in the measurement of concentrations of polycyclic aromatic hydrocarbons (PAH) in marine sediment, consider shortcomings of current interpretations of the results from this widely used approach, and propose an alternative data treatment. We focus on the current common practice of accepting all data within a predefined range of acceptable recoveries as equally valid and propose treating surrogate recovery data as one component of measurement uncertainty. Our analysis leads us to conclude that the more uniform surrogate recoveries are, the more justified the assumption that they reveal measurement bias and appropriately can be used as corrections; but that the less uniform recoveries are, the greater the need to treat them as a source of measurement uncertainty. We recognize that acceptance of the ideas presented here will require much thought and refinement by the environmental analytical community. We welcome a thorough discussion.

Abstract IUPAC is very interested in data, big or small. Its web site opens with the statement, “The International Union of Pure and Applied Chemistry (IUPAC) is the world authority on … many other critically-evaluated data.” While the ‘…’ covers compelling and widely popular topics, such as naming new elements, the mission of IUPAC to give its imprimatur for chemical data is of great importance to health, security, and trade in the world. In this article, after a review of present activities, we will contemplate how a comprehensive approach might be structured under IUPAC project rules and then look to the future in a world of ‘big data’ and ‘smart instruments’.

Phenomena related to the solubility of solids, liquids, and gases with one another are of interest to scientists and technologists in an array of disciplines. The diversity of backgrounds of individuals concerned with solubility creates a potential for confusion and miscommunication and heightens the need for an authoritative glossary of terms related to solubility. This glossary defines 166 terms used to describe solubility and related phenomena. The definitions are consistent with one another and with recommendations of the International Union of Pure and Applied Chemistry for terminology and nomenclature.

Phenomena related to the solubility of solids, liquids, and gases with one another are of interest to scientists and technologists in an array of disciplines. The diversity of backgrounds of individuals concerned with solubility creates a potential for confusion and miscommunication and heightens the need for an authoritative glossary of terms related to solubility. This glossary defines 166 terms used to describe solubility and related phenomena. The definitions are consistent with one another and with recommendations of the International Union of Pure and Applied Chemistry for terminology and nomenclature.

Phenomena related to the solubility of solids, liquids, and gases with one another are of interest to scientists and technologists in an array of disciplines. The diversity of backgrounds of individuals concerned with solubility creates a potential for confusion and miscommunication and heightens the need for an authoritative glossary of terms related to solubility. This glossary defines 166 terms used to describe solubility and related phenomena. The definitions are consistent with one another and with recommendations of the International Union of Pure and Applied Chemistry for terminology and nomenclature.

Phenomena related to the solubility of solids, liquids, and gases with one another are of interest to scientists and technologists in an array of disciplines. The diversity of backgrounds of individuals concerned with solubility creates a potential for confusion and miscommunication and heightens the need for an authoritative glossary of terms related to solubility. This glossary defines 166 terms used to describe solubility and related phenomena. The definitions are consistent with one another and with recommendations of the International Union of Pure and Applied Chemistry for terminology and nomenclature.