Category Archives: CounterCurrent

Microscopic Printing on Aldrich Chemical Labels

OK. I’m going to have to be the bad guy and take Aldrich (SAFC) to task on their labeling. I recently received a 100 mL bottle of 10.0 M BuLi in hexanes.  As I looked around for the concentration, I found it written in tiny print away from the name and part number which were written in larger print.  I have placed a ruler next to the label in the photo below to show the size of the print. It is the same size as the date on a penny.

Labels do not “just happen”. Someone has to design a label. This involves arranging content on a limited space while meeting internal and external requirments for safety statements and other content.  Labels do not fall from the sky in great sticky sheafs. Someone prints them. And that someone assigns font sizes and space for the information. So, someone has caused the font size to be tiny irrespective of the print content. I have numerous bottles with microscopic printing and vast expanses of white space. This smells of automation.

I’ll wager that there is an automated label generator that takes product label data and prints it onto the label irrespective of the actual need for microscopic font size. I can envisage a giant warehouse with automated shelf pickers whizzing about pulling bottles off the milti-tiered stacks and placing them into plastic tubs which course their way to shipping. Elsewhere in this voluminous interior is a widget that prints the labels and sticks them onto the bottle after they are filled.  Somewhere a human is pushing a broom.

C’mon Aldrich! Make your labels more legible. Good gravy. What would Bader say? I’m sure your accounting office has no trouble reading the print on the checks that arrive to pay for these products.  Consider that you’ve been put on notice.

Fine print on Aldrich reagent bottle. Molarity is printed in 1.0 mm font size.

Adrift in Cheminformatics Space. CHETAH 9.0 Fails with Some ChemSketch SMILES Strings.

The ASTM software Chemical Thermodynamic and Energy Release version 9.0, CHETAH 9.0, has many useful features for calculating thermodynamic values of substances.  My interest is in the (gas phase) calculation of ΔHf, limiting oxygen concentration, lower flammability level, Cp, entropy, ΔG, maximum heat of decomposition, net plosive density, ΔHc, and minimum ignition energy. The package claims to have the largest known database of Bensen group values at 965 entries.

I would have supplied links but the WordPress Editor is on the fritz. One more bloody software “issue”. – ‘th Gaussling

I recently upgraded from CHETAH 8.0 to 9.0 because 8.0 is incompatible with Windows 7.  These upgrades are a kilobuck a pop so they can be a budgetary surprise. After I upgraded I noted that 9.0 is not compatible with Windows 7 either!! Luckily I have a couple of lab computers that are still XP systems and therefore compatible with 9.0.  The folks at the University of South Alabama write and support CHETAH.

I understand from private communication that CHETAH 10.0 is in the works in anticipation of the release of Windows 8. Oh joy. I hope that some effort will be put into the user interface and general robustness. My question is this- what about those of us who will be using Windows 7 for the next few years? Will rev 10.0 be compatible? Will it have click and drag features or more of a DOS accent like the current rev?

One of the features that is nice about CHETAH is that it accepts SMILES strings as data input.  It parses the string into known Benson groups and flags unknown groups.  Previously I had been entering smiles strings from ChemDraw 7.0, an ancient but still useful version. Lately I have been evaluating ChemSketch freeware.  And lucky for me, I found another hole to stumble into.

SMILES is not inflexible in its syntax, apparently.  ChemDraw will convert a structure to a SMILES string that is different in its sequence from the identical structure drawn by ChemSketch.  I have found that CHETAH 9.0 will consistently accept SMILEs string entries from ChemDraw, but with only some ChemSketch SMILES strings.

Consider the following SMILES strings of the same structure-  5-Bromo-7-tert-butoxy-3-methyl-3H-isobenzofuran-1-one. The nomenclature is from Chemdraw. I do not use this compound- I dreamed it up as an example.

ChemDraw 7.0–  O=C2OC(C)C1=CC(Br)=CC(OC(C)(C)C)=C12

ChemSketch 12–  CC(C)(C)Oc1cc(Br)cc2c1C(=O)OC2C

The ChemDraw SMILES string is accepted by CHETAH 9.0 and parsed into Benson groups, but when you attempt to process the data it gives a “Run-time error 9” warning and then closes the program. From what I can tell, CHETAH 9.0 will only accept 9 Benson groups because when you clip off functional groups, it will accept the string for the next step. However, it still shuts down and indicates another error saying “subscript out of range”. I don’t know why this happens and the handbook does bnot seem to list errors. The programmer put the error routines in the program, but I guess was too busy to tell anyone what they mean.

The ChemSketch SMILES string above is not accepted at all.

I cannot justify switching to ChemSketch for several reasons and this is one of them.  The ChemSketch editor is generally balky compared to the smooth operation of ChemDraw. However, I must say that ChemSketch is very feature rich and has gotten much better. If I wasn’t already committed to ChemDraw (and Chem3D) I’d strongly consider it.

CHETAH seems to have limitations on the number of Benson groups it will accept for a molecule. It seems to require a particular edition of SMILES syntax. And, the user interface is is balky and antiquated.  I’ll try to uninstall CHETAH and reinstall it. That said, it still seems … brittle.

From what I can piece together by googling SMILES, the system has been evolving. Apparently, chemical graphics software out there has captured particular editions of SMILES at the time when their revision is released.  It would be nice if some international standard were in place to devise an enduring syntactical structure. Seems like something CAS could help with.

CT Scans. Who is monitoring a patient’s radiation dose?

The matter of medical x-radiation dosing is surfacing again. I wrote a post about this in 2009.

Let’s get to the core of the matter. Physicians need to take charge of this since only they have any real control. It’s a pretty goddamned simple concept. Doc’s who are calling for x-ray’s need to begin recording calculated dosing from this hazardous energy. If it is too troublesome for them, then the x-ray techs should record the information.

CT scanning seems to be problematic. There is no business incentive to hold back on CT use in for-profit settings. I suppose that documentation would only reveal the extent and magnitude of x-ray use. It would be fodder for malpractice law firms.

I can just see the billboards- Have you or a loved one ever gotten a tan from x-rays? If you have, call Dooleysquat, Schwartz and Schmuck for a free consultation. Do it Now!

Kansas tries harder to drown the beast.

I know there are a lot of smart people in Kansas. It’s just that they tend not to end up in elective office there. The latest examples of Kansas-being-Kansas are staggering. Take for example the matter of Gov. Brownback’s massive tax cut on business profits.  From what I understand by reading news material from the corporate controlled news media, Kansas, under Brownback and the GOP controlled legislature, have managed to end taxes on business income.  The fact that Koch Industries is based in Wichita is more than a little coincidental, I’m guessing.

Evidently the GOP “leaders” in the KS legislature have been dueling it out with Missouri, awarding tax incentives for companies to move across the border to the Kansas side. This kind of fratricidal fiduciary hijinks is not uncommon. All states are eager to raid other states for businesses.  Tax concessions are the pieces-of-eight in this interstate piracy. Our states are in a race to the bottom in their pursuit of business transplants.

Of interest relating to Kansas is this little nugget.  AMC Entertainment Inc. announced that it is moving to Leawood, KS, from the Missouri side. But, about the same time it was announced that the Dalian Wanda Group would buy AMC Entertainment. Dalian Wanda Group is about to reap the benefits of Brownback’s tax policy by operating in KS.  A Chinese company makes one of the largest buyouts of a US company and lands just in time in the Kansas tax haven.

Let me speak plainly. A Chinese company owns a largish US company headquartered in Kansas will be taking advantage of infrastructure put in place over generations by hard working Kansans and US citizen taxpayers. All have contributed in many ways to Kansas infrastructure by way of grants for electrification, roads & highways, universities, military bases, as well as protection by all of the branches of the US military.  This Chinese company will enjoy greatly reduced tax liabilities by operating in Kansas. The controlling stockholders are Chinese and will benefit from operation within US borders at the expense of Kansans as a result of the Kansas GOP. These foreign owners will instead allow their employees to contribute to the public coffers.

The burden for expenses related to responsibilites previously administered by the state will be unpooled and relocalized.  The purpose and benefit of taxation has been that pooling funds can bring the benefits of civilization to the state without having to rely on the Darwinistic forces of the market. It is ironic that a state so rabidly against evolution has embraced such a Darwinistic approach to social policy.

The stated intent of GOP leaders (like Dick Army, etc.) cloaked  behind the curtain has been to “drown the beast”. That is, kill federal and state government by unfunding it. You do that by electing serial government haters like Gov. Brownback and possibly by having the Koch boys behind the scenes pulling strings. Not only has Kansas stuffed a dagger in the chest of civic administration of government services, they have opened the pipeline for profits to stream out of the US from a state tax haven from the operation of a corporation by a Chinese conglomerate.

The Kansas GOP has accelerated the transition of power from a constitutionally backed system with structural transparency to the private concentration of power with no transparency and no civic obligation.  Way to go boys. The full import of this should be evident in a generation when most of the GOP legislators who enacted this shit sandwich will be long gone.

Make no mistake. The GOP euphamism of “drowning the beast” is really about the transfer of power from the many to the few. The slogans about liberty and freedom are a plush teddy bear for the masses of low information voters to embrace. Power is in the ability to allocate resources. As the public loses its ability to allocate resources, it loses power. As private or corporate interests accumulate resources, their ability to exercise power rises.  There is nothing new here. Power always concentrates.

[Note:  A copy of this essay appears in the Daily Kos.]

Facebook IPO- Not a banner day

The IPO of Facebook stock on friday was a bad business day on two accounts.  Most obviously, the anticipated share price “pop” didn’t happen by the end of the trading day. FB shares opened at $38.00 per share and ended the day at $38.23 per share.  According to Andrew Bary at Barron’s, early investors paid an average of $1 per share. With lockup provisions on 1.8 billion shares expiring in the August to November time-frame, large scale selling could drive down share prices later in the year.

The Barron’s article quoted a tech trader who said

“Like most IPOs in tech land, Facebook is geared toward enriching early investors and employees while sticking public investors with shares burdened with poor voting rights and high growth expectations.”

There is nothing new in this statement of condition. Cashing in one’s shares in a risky investment of time and money in a startup is a commonly executed means of capturing reward. Risk takers are entitled to a payoff when a venture achieves success.

But this trader’s sentiment reveals something deeper about business and it’s role in our culture. This was a public offering of fractional ownership whose sole means of income is advertising. It is clearly designed to transfer future risk to public investors who have precious little voice in corporate governance.

Facebook has offered public investors a kind of sh*t sandwich: A chance to buy into a public corporation that is structurally configured to retain controlling interest by one of the founders.

Has Facebook created wealth or is it just capturing the market share of other advertisers? Facebook, like Google, is a creature of advertising. And, like Google, it is a magic version of the Yellow Pages that automatially anticipates or finds the listings you may want. But it is more than that. It is a directory that supplies the listings it wants you to have. Instead of the full page ads of the advertising print period where trees were actually pulped to provide something called “paper”, today’s ads are hot links to the advertisers website.

Facebook and Google are really just newer versions of the old circus of broadcasting. Broadcasters supply eyeballs and ears to adverisers who then have tens of seconds to mesmerize viewers and listeners with their magic. It is like rattling a stick in a bucket of swill. Facebook supplies amusement as a so-called social network and Google supplies entertainment as well as utilitarian services.

It was also a bad business day for broadcasters covering the FB IPO.  All of the cable television business progamming was set on this blessed and much anticipated initial public offering. Regrettably, the event was delayed for technical reasons until mid day EDT. When the stock was finally released, “experts” were standing by to render their opinion on the last 20 seconds of market activity.  Like all stock market data, it is marked by a jittery, noisy curve, sometimes trending upwards and then downwards.  Over one minute anything looks like a trend.

Faced with the possibility of hours of air time to fill before something exciting happens, the CNBC talking heads natter on and on with a variety of experts who natter on and on. All-the-while stock footage of the NYSE floor and the post-pubescent hoodie-boy CEO of FB loop cycles endlessly. For this we allocate broadcast spectrum?

In the end, there was no excitement. FB closed the day pennies above to where it started. I like to think this is because investors aren’t as foolish as the cynical people who are behind the offering believe on the opening day, at least.

An excellent analysis of Facebook valuation has been posted by Aswath Damodaran, Professor of Finance at NYU.

Research Squatters. When Universities and Corporate Behemoths Collaborate.

Recently I had the good fortune to get to meet for a consultation with a young and talented chemistry professor (Prof X) from a state university elsewhere in the US. Prof X has an outstanding pedigree and reached tenure rather rapidly at a young age. This young prof has won a very large number of awards already and I think could well rise to the level of a Trost or a Bergman in time.

Not long ago this prof was approached by one of the top chemical companies in the world to collaborate on some applied research. What is interesting about this is that the company has begun to explore outsourcing basic research in the labs of promising academic researchers. I am not aware that this company has done this to such an extent previously.  They do have an impressive corporate research center of their own and the gigabucks to set up shop wherever they want. Why would they want to collaborate like this?

R&D has a component of risk to it. Goals may not be met or may be much more expensive that anticipated.  Over the long term there may be a tangible payoff, but over the short term, it is just overhead.

The boards and officers of public corporations have a fiduciary obligation to maximize the return on investment of their shareholders. They are not chartered to spread their wealth to public institutions. They have a responsibility to minimize their tax liability while maximizing their profitability. Maximizing profit means increasing volume and margins. Increasing margins means getting the best prices at the lowest operating expense possible.

Corporate research is a form of overhead expense. Yes, you can look at it as an investment of resources for the production of profitable goods and services of the future. This is what organic growth is about. But that is not the only way to plan for future growth. Very often it is faster and easier to buy patent portfolios or whole corporations in order to achieve a more prompt growth and increase in market share.

The thing to realize is that this is not a pollenization exercise. The company is not looking to just fertilize research here and there and hope for advances in the field. They are a sort of research squatter that is setting up camp in existing national R&D infrastructure in order to produce return on investment. Academic faculty, students, post-docs, and university infractructure become contract workers who perform R&D for hire.

In this scheme, research groups become isolated in the intellectual environment of the university by the demands of secrecy agreements. Even within groups, there is a silo effect in that a student working on a commercial product or process must be isolated from the group to contain IP from inadvertant disclosure. The matter of inventorship is a serious matter that can get very sticky in a group situation. Confidential notebooks, reports, and theses will be required.  Surrender of IP ownership, long term silence on ones thesis work, and probably secret defense of their thesis will have to occur as well.

While a big cash infusion to Prof X may seem to be a good thing for the professor’s group, let’s consider other practical problems that will develop. The professor will have to allocate labor and time to the needs of the benefactor. The professor will not be able to publish the results of this work, nor will the university website be a place to display such research. In academia, ones progress is measured by the volume and quality of publications. In a real sense, the collaboration will result in work that will be invisible on the professors vitae.

Then there is the matter of IP contamination. If Prof X inadvertantly uses proprietary chemistry for the professor’s own publishable scholarly work, the professor may be subject to civil liability. Indeed, the prof may have to avoid a large swath of chemistry that was previously their own area.

This privatization of the academic research environment is a model contrary to what has been a very successful national R&D complex for generations. Just have a look in Chemical Abstracts. It is full of patent information, to be sure, but it is full of technology and knowledge that is in the public domain. Chemical Abstracts is a catalog and bibliography that organizes our national treasure. Our existing government-university R&D complex has been a very productive system overall and every one of us benefits from it in ways most do not perceive. We should be careful with it.

ReactIR. Infrared spectroscopy revives in the age of NMR.

We have a brand new Mettler-Toledo ReactIR 15 sitting in my lab. It is rather simple to use- just dip the probe in your reaction mixture. It needs a little LN2 to chill the detector. The software is reasonable, bearing some resemblance to iControl of the RC1 sitting a few meters away.

The instrument is used to follow the progress of a reaction by monitoring the growth or extinction of IR absorptions. What is interesting for the user is that it is not necessary to identify any of the peaks in the course of an experiment. The software can integrate absorptions and plot their change over time. The fingerprint region of the IR spectrum is put to good use in that it is a fruitful region for numerous absorptions to appear.

The thing is still new to us, so we’re early in the learning curve. The probe in use has a wave number range from 2500 to  about 650 reciprocal centimeters. It is possible to detect up to 3000 wave numbers with a different probe. The probe is connected to the interferometer by a fibre optic cable comprised of a silver bromide optical pathway.

The thing is the size of a coffee maker and costs as much as a used helicopter. The ATR probe tip is small enough to be immersed in experiments at the scale of a scintillation vial or a 5 liter flask.

What it brings to the table is the ability to follow the progress of reactions in real time for process optimization. Pulling samples and trudging over to the NMR for in-process checks is tiresome and time consuming.

One limitation is the electrical classification. As with other electrical devices you have pay attention to the NFPA classification of the space it sits in. The ReactIR 15 is class 1, but not division 1. If the instrument must be used in this space, there are ways to fashion an enclosure to get around this, according to Mettler. Have a look at your computer as well. If your computer throws sparks and coal cinders, you may want to keep it away from that pool of pet ether on the floor.

Wireless Wierdness

I just can’t get over the absolute wierdness of being in a crowd, say at the airport, where a large fraction of people are jabbering into a phone plastered to their ear or they are standing, walking, sitting, or pacing with heads bowed down, pecking and stroking their mobile communication device. It is a kind of enchantment. A portal to other coordinates in the continuum. It allows us to receive or deliver stress all the damned time. Nobody is safe from the possibility of belligerent assholes reaching out for you while waiting at a stoplight or well-meaning associates braindumping all over your eardrum as you search aisle 5 at the supermarket for a can of chickpeas.

Driving yesterday, I took defensive measures as a dipshit in a red Ford Expedition overshot a turn while closing in on me. The distracted driver chose to complete a task on the handheld device before putting the oversized killing machine back between her yellow and white lines. I know this because the driver plastered the phone to her ear as she looked up when I passed by.

It has been 2 months now since I powered down my Facebook account. Facebook is a colossal time suck. It is a kind of gravitational well that can pull wandering bodies into orbit and lock them into some perverse synchrony for purposes unknown. Facebook is a kind of electronic teat that nurses us and keeps us from having to face our dark thoughts in quiet moments.  It is also a perfect venue for those who just have to broadcast their thoughts in every waking moment.

As a Facebooker, I was pretty boring. I don’t have photos of grandchildren or garden flowers to post. I’m a serial science nerd and nobody wants to hear about that. Okay, that’s fine. I soon realized that Facebook was only providing delayed and fragmented social awkwardness that I could be having face to face in real time and without having to pay for electricity. So I pulled the plug.

Tempest in a Teapot. Philosophy-v-Physics.

A minor snit has broken out between outspoken physicist Lawrence Krauss of Arizona State University and, well, the philosophers of the world. Krauss has become a darling of the cable TV world of NatGeo and the Science Channel. It seems that you can’t swing a dead cat without knocking over the same dozen television astronomer/cosmologists and quantum physicists. This rotating crew of scientists are filmed on various locations straining to explain the universe in terms of string theory, dark matter, and quantum wierdness using language with a Fog Index of 8 or less.

I’m not slighting these folks in the least. Using the English language to convey the essence of these concepts is difficult, as is preventing the reflexive use of the remote control by viewers with the attention span of a house cat.

Anyway, Krauss has managed to inflame those philosophers who pay attention to popular science.  His latest book, A Universe from Nothing: Why there is Something Rather than Nothing, has precipitated this argument. I don’t care about the merits of his argument here. The reader is invited to dive in.

What I am writing about is the social and intellectual mistake Krauss made. Like all physical scientists, he is a reductionist. The drive for a ToE, Theory of Everything, is the ultimate act of reductionism. His assertion that philosophy is obsolete in the face of discoveries in physics and the emergence of big subassemblies of a ToE has been received with dismay by philosophers.  A large fraction of people (adults, anyway) are hardwired to be receptive to mysticism and no amount of handwaving, no matter how logical and crisp, is going to cause the bell curve to skew substantially away from cherished mystical beliefs.

Krauss has fallen into the same trap as those in the 19th century who may have declared that physics was pretty much complete with Newtonian mechanics. While quantum mechanics provides a template for the description of how particles behave constrained to a region of space, it fails as a replacement for philosophy. That is, quantum mechanics and cosmology do not provide any concise analysis on how people should treat each other, how to conduct a worthwhile life, or how to interpret what the meaning of quantum mechanics is in your life.

This is the realm of philosophy and religion and these kinds of questions must be freshly examined by each generation born into this strange universe. The meaning of existence is not yet settled science.

Time to Leave Afghanistan

It is time to withdraw our soldiers from Afghanistan. The latest example of moral depravity exhibited by members of our armed forces shows the effects of prolonged war on our citizens. The US is at war with not so much an insurgency as an idea. An idea is not a form of concentrated power. It is a form of distributed power. You can’t take out a popular idea with a bomb or a 50 cal round.  We are occupying a “country” which exists by default as a void between other countries. Afghanistan is a collection of districts occupied by a weak confederation of tribes who adhere to seventh century cosmology and religion.  A coalition of like minded religious zealots are in the process of retaking the political void which is only weakly occupied by a corrupt, reluctant and treacherous Afghan government.

These latest instances of outrageous and indefensible behavior with Afghan corpses by US forces completely negates whatever moral high ground we once occupied. We have put our troops in a place and circumstance which is unwinnable. We have exposed good men and women to unspeakable horrors and memories.  There are too many public dots to connect now that outline our own corruption in the execution of foreign policy in Afghanistan.

War inevitably corrupts its participants. Our own enthusiasm for war reflects poorly upon us and we must get a grip on this.