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Confirming chemical identifications
D
uring the 1980s, the ES&T Editorial Advisory Board was asked by Editor Russell Christman to review the journal's criteria for identification of compounds in environmental samples. The issue was what data would be required to establish the chemical identity of a compound so that readers of a journal article could be assured that the proposed structure was correct. The issue is important, of course, since the value of a paper could be drastically reduced if it contained incorrect identifications. As a result of that review, ES&T editors began to require more definitive structural elucidation data (e.g., spectroscopic) that would confirm the proposed structure. The ultimate proof was to be the comparison of data for the "unknown" compound with those obtained on authentic samples of the "standard" compound under identical experimental conditions. Authors were also encouraged to indicate when their data fell short of this gold standard by indicating that the identification was "tentative" or "unconfirmed." Since that time, quality assurance at environmental laboratories has risen substantially. More and more laboratories now include advanced instrumentation that can be used to confirm identifications of compounds in environmental samples, even at trace levels, and environmental scientists have become more expert in the use of these techniques. In addition, government and trade organizations have produced quality assurance documents, protocols, and standards that, if used properly, minimize the possibility of sample contamination and misidentifications. The current ES&T Editorial Advisory Board continues to feel that there is room for improvement on this issue. At its recent meetings, the Board discussed the need to clarify and reemphasize our policy on criteria for identifications. Given the fact that the technology is available, one could argue that the journal should be firm in requiring data that unequivocably establish structure before publication is allowed. The question is how much data are required and, also, should reviewers be required to review all of these data. For a study that involves a few compounds of extraordinary significance, this detailed review might be justified, but for other studies it would be an onerous task for both editors and reviewers. Another possibility is that we could require authors to submit important spectra and other data with their papers that would be posted as Supporting Information to their articles, which is now readily assessible in electronic format. In practice, however, it will be necessary in many cases to accept the assurances of the authors that the compounds have been confirmed "by comparison of their spectra with those of authentic standards." Rather than adopt rigid rules that might stifle innovation or be difficult to enforce, ES&T editors wiil continue to use their best judgment in deciding just how much data are required for confirmed identification. In general, however, we will expect that the standard will be "confirmed" identification and that the evidence for a proposed structure will be available if requested. We will also require that authors refrain from proposing speculative structures that are unconfirmed, either as components of environmental samples, reaction intermediates, or the like, unless there is apparent value in the speculation.
0013-936X/98/0932-249A$15.00/0 © 1998 American Chemical Society
William H. Glaze, Editor (bill_glaze@unc. edu) JUNE 1, 1998 / ENVIRONMENTAL SCIENCE & TECHNOLOGY / NEWS • 2 4 9 A
