We’ve noticed some buzz in the blogosphere lately (here, here, here, and here) over a recent Org. Lett. paper (DOI: 10.1021/ol900164a) revisiting hexacyclinol—a natural product that got a lot of attention back in 2006. The new paper was a reminder that James J. La Clair, the controversial figure in the hexacyclinol brouhaha, had said back in 2006 that he was going to duplicate his disputed total synthesis and republish his results with more spectral data.
La Clair joined the discussion about the Org. Lett. paper over at In the Pipeline, where commenters called for him to put the debate to rest by providing additional data. That got us thinking about the role that data plays in putting these kinds of debates to rest. The amount of data that ends up in a publication has a lot to do with what a journal requires, so we decided to learn what different journals look for in characterization and supporting information, and how has that changed with time.
Angewandte Chemie—the journal that published La Clair’s hexacyclinol synthesis—states in its Guidelines for the Preparation of Manuscripts: “The identity and purity of all new compounds must be fully characterized by appropriate analytical methods (e.g. NMR spectroscopy, X-ray crystal structure analysis, elemental analysis, etc.). These data should be given in the Supporting Information in the event that they exceed the scope of the Experimental Section.” Peter Gölitz, the journal’s editor, is away this week, and ACIE’s other editors preferred not to comment on the evolution of this policy in his absence. When we hear from him, we’ll post an update.
UPDATE 3/4/09: We corresponded with Peter Gölitz via email. Three updates from our conversation with Gölitz may be found further down in the text.
We’re also in the process of tracking down paper copies of ACIE issue 1 from 2005, the year in which La Clair’s paper was submitted, and/or issue 1 from 2006, the year it was published. That’s where the journal prints its Guidelines for the Preparation of Manuscripts. We’ll post an update once we have that information.
UPDATE 3/2/09: We've obtained ACIE's Notice to Authors from 2005. The instructions for ACIE communications in 2005 are identical to the most recent guidelines, except that they are missing the "The identity and purity of all new compounds" statement mentioned above. You can read the 2005 Notice to Authors at the link below.
Peter Stang, Editor of JACS, tells us, "We look for a body of information that fully supports the claims made, and that information depends on the field." That guiding philosophy hasn't changed with time, but the particulars have evolved. For instance, when high-resolution mass spectrometry became widely available, it gradually became understood that it would be the new standard for the characterization of the mass of new compounds, Stang says.
The other journals we spoke with described similar policies, and offered more examples of how they evolve. "At Nature Chemical Biology, we request that authors avoid 'data not shown' statements," says Terry Sheppard, Editor of the journal. The journal published an editorial in October 2008 that explains the call for added transparency. March 2009's Nature Chem. Bio. editorial highlights another of the journal's policies, which state that "Authors should provide a statement confirming the source, identity and purity of known compounds that are central to the scientific study, even if they are purchased or resynthesized using published methods."
Organic Letters strives to adopt the practices set by other ACS journals publishing in its area- JOC and JACS, says Amos Smith, Org. Lett.'s editor. All three of those journals try to ensure that their standards are uniformly high, he adds. One practice that Org. Lett. inherited from JOC is a compound characterization checklist, which helps everyone involved with a manuscript keep track of all the NMRs, melting points, and more. The checklist isn't required, Smith says, but "almost everybody" ends up submitting one. The data policy helps "assure as best you can ever assure that the quality of the work is at a high level," Smith says. Easy access to reproductions of spectra and other supporting information wasn't always available, he notes. "Over the past ten years, there has been an evolution in the types of data that people now can access to judge the quality of experimental work," he says. In part, disclosing extensive data in a communication-length article has become routine in the publishing world because the evolution of technology on the web has made it easy to do so, he says.
UPDATE 3/4/09: "When I became the editor-in-chief in 1982, there was no such thing as Supporting Information," Gölitz says. "In former times it was customary that a Full Paper follows a Communication, and experimental details where therefore expected to be delivered in the Full Paper," he adds.
Incidentally, C&EN contacted La Clair for comment on the Org. Lett. paper, and he told us that since the 2006 controversy, he’s made some changes with regard to his data. “I now offer or upload FIDs to with my manuscript submissions,” he says. “Sadly, many journals do not provide them with their online content. Perhaps that will change with the expanse of digital communications so that arguments such as this one can evolve from being matters of personal defamation to ones of scientific inquiry.
“Before this incident, I did not store my FIDs and now I have over 25,000 of them backed up,” he added. “It’s time that spectral data become more digitally accessible. Often the PDF files are larger than the raw spectra in size. Why can we not download the FIDs and discuss the raw data? I can download HD movies from Netflix but not critical experimental data files from NIH supported research programs? In hindsight, this may be the best lesson I have learned from this saga. I do know that many other authors are afraid of what I went through - providing raw data files such as FIDs is a key next step in protecting our authors.”
Technology alone doesn't drive the process, though. There's a human element too. Reviewers and editors play an important role in the process of determining whether the information an author provides actually supports the claims they make, Stang says. "Suppose somebody submits a spectrum run on a 300 MHz NMR. A reviewer examining that data has the right to ask that the spectrum be run on a higher resolution NMR. The reviewer can say, ‘this isn't clear, the author needs to better determine the coupling constants’. Likewise with mass spec."
UPDATE 3/4/09: In addition to the characterization statement we described above, Gölitz says that ACIE will occasionally "request specific material based on the comments of a referee."
So we'll put it to you readers: What characterization information should be required for publication in your discipline? Does there need to be more transparency? What do you look for to indicate good data when you review a paper?
UPDATE 3/4/09: Gölitz cited a trend toward publishing fewer full papers in favor of communications. Do you agree that that's the case in your field, and what do you think are the positive and negative effects that this trend has had on the community? Were we better off in the good old days?
For further reference:
JACS Guidelines for Authors[pdf]Org. Lett. Guidelines[pdf]Nature Chem. Bio. Guidelines