Friday, July 7, 2017

Today I became dreaded reviewer #3

I am now writing a referee report. I usually frame my comments diplomatically and try to be constructive (you will have to take my word for it...). Unfortunately, my first comment to these authors is uncharacteristically harsh, and I wish I had not needed to write it:
"I do understand that productivity and impact metrics like the number of citations, h-index, etc. are wrongly used by intitutions and funding agencies to measure research productivity, and that scientists are implicitly (or explicitly) pressured to inflate them. I cannot, in good conscience, agree with that practice but would have kept silent if a manuscript cited a couple of papers by the authors in the introduction. However, in this manuscript 46 references are cited, of which 23 (number 8-11, 15-19 , 21-23 , 34-42 , 44-45) are from the current authors. None of these 23 citations refers to specific results from those papers: they are rather cited as examples of well-known facts which either require no citation or should cite seminal papers/reviews in the area. I will not accept this paper in any form, for publication in this or any other journal, if those references remain."

I am afraid such comments to authors and editords must become much more common to stop the continuous gaming of the system. As long as metrics are used for ends they were not designed to, authors will (more or less grudgingly) try to game them, if only to ensure that they do not "fall behind" in comparisons with colleagues who feel even less compunction to game. Race to the bottom, and all that...

Thursday, April 28, 2016

New scientific biographies wanted....

Biographies fulfill several different roles: they may simply satisfy one's curiosity over the lives/achievements of the biographees, provide tasty morsels of gossip or interesting stories, or play an "educational" role. Traditionally, the "educational role" of biographies has focused on their presentation of "role models" - whether moral, political or social - or the conditions/life experiences which led to the special significance of the biographee. Scientific biographies follow the same pattern. Like traditional biographies, they are usually limited to people of special significance: trailblazers, mavericks, geniuses, and people who left a mark on their scientific discipline or on the public perception of the worth of their subject.

I wish there were also another kind of biography, devoted to the intelectual careers of "normal" researchers: people who simply follow their intelectual curiosity, who are constrained by the amount of funding they can get and who pass away in obscurity after adding their small contributions to our colective knowledge. I do not want "human interest stories" played by researchers: I rather long for a description of their intelectual journeys, why they decided to study a specific problem, what kinds of mental connections they made (and why), in what measure their interpretation of their results was "commonplace" or (in contrast) specifically triggered by insights coming from seemingly unrelated work they had performed earlier, etc.

I want to read stories that show how each of these normal people, in their own way, made work which seems ordinary but is, in contrast, highly personal: work that would not have been done, or which would not have yielded the same insights, if that scientific question had been tackled by someone with a different research history. I am reasonably confident that most rank-and-file scientists would be fitting subjects for this style of biography, and that the study of these stories would teach us a lot about the roles that creativity, personality, luck and culture play in the fostering of a thriving research environment. 

Friday, December 11, 2015

On the difficulty of finding peer-reviewers

I have recently become an Associate Editor at PeerJ. I had several motivations for this:
  • I strongly believe in their mission, and am very happy with my three publishing experiences with them.
  • I mostly work alone and therefore my papers, in the long run, will not be a profitable for them. I felt that I should give them some extra support in exchange for their extremely low number-of-authors-based APC.
  • As a mid-career researcher at a little-known teaching-based institution, I reasoned that this opportunity might increase my visibility and improve my CV.

I am enjoying my run as an editor. So far, I have shepherded seven papers through the publishing process: one of them was published a week ago, I rejected one "on arrival",  and five of them are undergoing review.  I target my peer-review invitations to people who have recently published work using the same methods, or studied the same question, both for the obvious expertise and hoping that they will find the paper interesting. Still, I was quite surprised with how hard it is to get people to accept reviewing papers: for two papers, I managed to get two reviewers with around 6-8 invitations, but my latest assignments required more than 15 invitations each!  I understand that everybody is busy researching, writing papers, applying for funding, etc., but I never thought that the acceptance rate for peer-review requests would be < 15%. I do not get many peer-review request myself, but I do believe I have an obligation of accepting as many requests as possible (and reviewing them promptly), and I thought this was the "common" mindset... Maybe the people I target for my invitations are simply too senior and are therefore swamped with review requests, but the emails of "non-senior" members of a Lab are too often hard to find, due to the common practice of including only the the lab leader "corresponding author".

Any thoughts/suggestions/gripes?



Wednesday, July 8, 2015

Gamess (US) frequently asked questions. Part 7: How to distinguish alpha from beta orbitals in the $VEC deck

Each line in a $VEC group contains the coefficients of five basis functions for a given orbital. These are formatted in a special way, with seven numbers in each line. These numbers are:

1st) the number of the orbital to which the coefficients belong (written with at most two characters, so that 1 means orbital 1, .. , 99 means orbital 99, 00 means orbital 100) . This number is repeated in the beginning of every line, until all coefficients for that orbital have been written

2nd) this number tells the program how to assign the coefficients to the basis functions. "1" means that the coefficients are for basis functions 1-5, "2" means that the coefficients are for basis functions 5-10, etc. In general , that number "n" directs the program to assign the five coefficients present in the line to basis functions 5*(n-1)+1 to 5*n.

3rd to 7th) coefficients of five basis functions

BETA orbitals are punched as a group immediately after all ALPHA orbitals.

This format entails that in molecules with more than 100 orbitals the $VEC group contains several blocks with the same 1st number. For example, in a molecule with 200 orbitals, alpha orbital 27 is described by the first block of lines beginning with "27", and alpha orbital 127 is described by the SECOND block of lines beginning with "27".

I usually find the beginning of the BETA orbitals by repeating a search for the string " 1 1" : if that string is preceded by a block beginning with "00 1", it usually refers to orbitals 101, or 201, etc. (the exception being those systems with exactly 100, 200, etc. orbitals). If string " 1 1" is NOT preceded by a block beginning with "00 1", you are sure to have found the beginnning of the BETA orbitals

Tuesday, April 28, 2015

How does OA benefit my research?

Jan Jensen has written an interesting post describing how his decision to publish only on Open Access outlets has influenced the way he tackles research questions.  One of the benefits he points out is that choosing to publish in a journal which performs a "scientific soundness-only peer-review" instead of a "sexyness/interest and scientific soundness peer review" allows him to focus on "truly challenging and long-term research questions without worrying whether or where I will be able to publish".  I think that option already existed before OA and the advent of the mega-journals: we simply had to decide to be satisfied with publishing on IJQC or Theochem whenever the Editors of JPC, JCP, JACS, Angewandte et al.  pronounced our research "too specialized and not of enough interest to our broad readership", and to accept the derision of peers who look down on papers published on those and other low-impact journals. (I admit I am often guilty of this).
To me, the true advantage does not lie on OA itself, but on the open review model (used e.g. by PeerJ), which allows authors to publish the reviews at the same time as the paper. I feel this functions as a much stronger "validation" of the quality of the work, as readers immediately have access to a truly independent measure of the strengths and weaknesses of the manuscript.
How does OA benefit my research? I am not sure it benefits my research methodology and/or choice of research questions since, as one of only two computational chemists at a small teaching-driven University, I  have long decided to research whatever obscure subtopics catch my fancy due to obvious lack of resources to compete against larger/well-funded groups working in sexier topics/enzymes. My decision to embrace an open science model, in contrast (e.g. figshare) has benefitted me more directly by forcing me to archive my results in a more transparent way, with proper "understandable" filenames instead of idiossyncratic names chosen on the fly... That is something I should have done anyway even without the open science model, but that was the nudge which brought me to the "Light" side.

Wednesday, April 22, 2015

When the description of methods in a scientific paper becomes optional.

I have just read a paper describing some very interesting tailoring of enzyme specificity on a P450 enzyme. I was, however, surprised to find that no description of the experimental methods was present in the paper itself, but was only available as Supporting Information. Upon examination of the instructions for authors in the journal I learned that, although being online only (and therefore lacking any space constraints), this publication enforces a 40-thousand character limit on the published papers and specifically states that the experimental section is optional. Traditionally, Supporting Information includes accessory data which would be cumbersome to include in the paper.  In this journal, it functions instead as a cumbersome way to access a vital part of information which should be part of the paper. I cannot even begin to understand why any reputable publisher would, in the absence of any printing costs, force their authors to split their manuscripts and "demote" the potentially most useful portion of the paper to the Supporting Information.
That's ACS: proudly claiming to "[publish] the most compelling, important primary reports on research in chemistry and in allied fields" while making it difficult for readers to have access to that same information.

Thursday, March 19, 2015

My new preprint is up

As part of their undergraduate training, our students are required to write a short thesis. Usually, due to the paucity of research funding, their theses take the format of a literature review. A few years ago, however, I proposed a computational study to the student I had been assigned. Despite no previous acquaintace with the subject, she eagerly took the task and performed some computations on possible reaction mechanisms of the organomercurial lyase MerB. She only had the time to compute a few of the possible pathways and therefore, after she had written her thesis with the data she had managed to gather, I completed the analysis of  the other pathways we had thought of at the time, and a few that we had not envisaged. Writing it as a paper took me much longer than I had anticipated, mostly because I kept postponing it due to the thrill of running computations on other enzymes and projects. I have now managed to finish it and submitted it to PeerJ, where it is undergoing review. I have made it available as a Preprint, and would be thankful for any comments about it.


Addendum: the paper has been published