Science at your fingertips

Since the introduction of the iPhone in 2007 and the iPad in 2010, the way we connect to the internet has been revolutionised. Smartphone and tablet users have instant and easy access to all the information the internet has to offer, as long as they have a phone or wireless connection. And the processors in the average smartphone are now faster than those of supercomputers in the early 1990s. But that powerful pocket computer also has access to thousands upon thousands of apps (programs)  and alongside those time-sucking games like Angry Birds and Candy Crush, there are apps designed to make the chemist’s life easier, from molecular weight calculators to chemical data repositories. Just typing the word ‘chemistry’ into the search box on iTunes comes up with more than 1000 hits.

But there is so much more that chemists might be doing with their phones and tablets. Alex Clark, president of chemistry app specialist Molecular Materials Informatics in Montreal, Canada, believes chemistry is about five years behind the curve when it comes to adopting mobile technology. ‘Big companies in the pharma sector know the move to mobile will happen, but no one wants to make the first jump,’ he says. ‘We’re still in an evaluation phase, but there are advantages to being conservative and waiting, as there are likely to be fewer growing pains.’

Money worries

There are good reasons for this slow uptake. Chemistry is a very small niche – only a tiny proportion of users are interested in chemistry apps, unlike games or streaming TV programmes. Another problem is making money from apps. ‘Mobile markets are something of a race to the bottom in terms of pricing – how fast can you get something out there at the lowest price possible?’ says Kevin Theisen, president of iChemLabs in New Jersey, US. Its ChemDoodle chemical drawing program is also available in free app form. ‘Most people don’t want to spend even a dollar on an app, yet what we’re trying to build and explain in chemistry is not at all simple, and requires a lot of work to put together. Many companies are slow to get into the mobile space, and find it difficult to sell at a premium price.’

There is, Clark says, a huge chasm between the PC and the mobile interface as software has to be redesigned from scratch, being rebuilt with a completely different philosophy. ‘A lot of people don’t appreciate just how different they are,’ he says. ‘Even getting something to work on a small screen without a big complex interface – just a couple of buttons – is a challenge.’

Different mobile platforms use different operating systems, and therefore apps need to be specifically created for each one. Theisen gets around this problem by using the web language HTML5 to create a library of ChemDoodle web components, which work on all browsers, regardless of operating system. ‘ChemDoodle mobile uses them, and we have more than 120,000 installs across both iOS and Android,’ he says. ‘We’ve tried to provide a simple tool we can give away for free, but yet is informative and powerful in terms of helping you, whether you’re a student or in an industrial lab.’

Several partners have licensed ChemDoodle web components to help build their own apps, Theisen says. For example, educational specialist Cengage Learning uses them for chemistry in its science apps, and publisher Taylor & Francis is using them to create app versions of its data offerings, such as the CRC Physical Constants of Organic Compounds table.

Big data, small app

Data searching is leading the way in chemistry apps. We’ve got used to looking things up on the internet rather than going to a book or a journal, and increasingly this is being done via apps on a phone or tablet. That could be checking physical data, calculating molecular weights, or even working out how much of a reagent to add to a reaction.

For example, Clark developed the ChemSpider app with the Royal Society of Chemistry, which highlights one of the numerous technical hurdles that are a real challenge to migrate from the desktop computer – drawing a chemical structure. The app allows searching via name or chemical structure drawn on the mobile screen, and then connects to the ChemSpider database on the internet to display available data about the molecule. This prevents the app from becoming unfeasibly large. ‘You could search by going to chemspider.com in your mobile browser, but that’s not so easy for a structure-based query,’ Clark says. ‘The app has the user interface and the minimum amount of functionality required to make everything work and give a responsive user interface, but the heavy lifting is done on the server. Anything that involves big data or intensive calculations should, ideally, be done like this.’

Another recent project from Clark is the integration of access of his Mobile Molecular DataSheet app to the OpenPhacts repository of pharmacological data, connecting structures to activity against diseases. A further app, SAR Table for structure–activity relationships, provides a new way of visualising data for medicinal chemists, allowing users to spot trends in the way molecules affect a drug target.

Clark believes people are now getting used to the idea of capturing data with their mobile device, and doing simple things with it. ‘Mobile apps can be used as a partially complete lab notebook; give it another year and it might be a complete one,’ he says. ‘We are now able to capture some data at the point of creation and use it for relatively routine tasks. In future, people might even use iPads to instruct supercomputers in a basement somewhere on the other side of the world, but we’re not there yet.’

Education, education, education

Apps are already making inroads into chemistry in the classroom, where tablet devices such as iPads are becoming commonplace. Several companies offer app-based teaching aids, which facilitate experiments and the analysis of results as well creating reports. California-based PASCO, for example, launched its SPARKvue data recording and analysing app a couple of years ago. ‘Developing for the iPad is essential today, as it is being adopted widely in classrooms,’ says Mike Bridge, the company’s vice-president for market development and strategy. ‘SPARKvue was developed to play on any technology environment a school might adopt, not just the iPad. It runs on Android tablets, both Mac and Windows computers, and we’re developing a cloud-based application so students can access data.’

Bridge says tablets are becoming popular because they enables students to access and analyse their data anywhere, and are more mobile and lighter than a laptop. ‘Historically, there has been a lot of concern about computers located near a chemistry set-up,’ he says. ‘A Bluetooth-based sensor capability allows a chemical reaction 10 feet away from the iPad to be monitored, without worrying about spills or a cable to trip over. It also takes up a lot less space.’

The company’s chemistry education manager, former teacher Tom Loschiavo, explains the app can control devices such as an advanced chemistry sensor that simultaneously measures temperature, pressure, pH and conductivity, plus an ion-sensitive probe that can be plugged in for redox titrations. Other devices include a voltage current sensor for electrochemistry, a colorimeter for spectroscopy, and a drop counter for titrations.

‘We have some pre-built “labs” in the app as examples, with 60-plus available to download and a further 15 or so that can be purchased,’ Loschiavo says. ‘The lab is a completely digital environment, with no paper, and students can take screenshots to make a journal for teachers to assess.’

Oregon-based Vernier supplies apps that work with its more than 80 sensors. The iPad app, Graphical Analysis, was launched a couple of years ago, and connects to the handheld LabQuest 2 device which controls the sensors. An Android version is also under development. Again, the app collects data and aids analysis. ‘Most schools, at least in the US, do lab work in pairs or groups, and tablets allow students to collect data as a group, but still have a copy to analyse on their own,’ explains Vernier chemistry staff scientist Elaine Nam.

A wide range of sensors is available, from temperature and pH probes to heart rate monitors, motion sensors and even a gas chromatograph. Another advantage is a tablet’s ease of use in an outdoor field setting, such as measuring water quality in a stream, where there may not be wireless, but its innate connectivity is a real advantage. ‘If you’re outdoors doing studies it’s sometimes hard to have four students huddled over a single measuring device,’ she says. ‘This way, one person can manipulate it, but all four can see the data on their tablet.’

Analytical ability

Various analytical instrument manufacturers offer apps to support their products, one way or another. Agilent, for example, has the LC Calculator and GC Calculator apps which calculate flow rates and back pressures for its chromatography machines. Promega’s eponymous app combines protocols and application guides with calculators and reference materials in molecular biology. Companies such as Thermo Fisher and Pall have apps containing catalogues and selection guides for equipment and supplies. And on the chemicals side, familiar names such as Sigma–Aldrich offer apps that calculate molarity, convert units and calculate HPLC parameters.

What’s absent right now is the ability for smartphones and tablets to connect via Bluetooth to existing spectrometers and other analytical equipment. But once the app-based lab notebook becomes a reality, demand will surely grow for the ability to download data directly to create a seamless data collection and management tool.

But what of the future? Never mind apps that merely support existing equipment – could smartphones take the place of lab equipment, taking advantage of the sensors they contain? One scientist who’s very active in the area is Aydogan Ozcan, professor of bioengineering at the University of California, Los Angeles, in the US. He’s using smartphones to conduct measurements that would normally be made using expensive, bulky equipment, by connecting them to small devices designed to mimic benchtop machines.

One example is a microscope. A simple optical interface attaches to the back of the phone, creating a fully enclosed and robust sensing or diagnostic tool via its digital camera. ‘Very advanced microscopes can be built around the cellphone that are compact, cost-effective and lightweight,’ Ozcan says. Indeed, the microscope is sufficiently powerful to visualise individual viruses or nanoparticles.

Other phone-based devices can detect bacteria, or analyse blood samples to give total white or red blood cell count or albumin density. ‘These gadgets can be used to conduct medical tests in field settings and resource-poor locations,’ he says. They could be used to diagnose HIV or malaria, for example. ‘I think there is huge potential for tackling global health challenges in developing countries. Harnessing these data will allow us to reveal patterns we did not observe before – patterns of epidemiological data, for example.’

The phone is the ideal basis for measurement tools for scientific tasks and problems, and Ozcan believes its use in this way will become much more widespread. ‘The democratisation angle that comes from integrating the cellphone into measurement science is remarkable, and an opportunity that will, I think, also help with the conduct and practice of science, even in resource-poor countries,’ he says. ‘It won’t just be for medical tests and health · but general-purpose advanced instruments. Lab instruments will slowly become more affordable, more compact and more lightweight.’

The future under your thumb

That powerful combination of pocket computer and sensor connected via Bluetooth is already having a big impact in healthcare, highlighting the potential to turn us all into citizen scientists. Wearable sensors that continuously send data from patients to their phones – and their doctors – are becoming more common. The US Federal Communications Commission has even allocated part of the radio spectrum to medical body area networks, which will make their widespread adoption easier.

I’m completely convinced that mobile devices are the third revolution

Alex Clark

Real-time monitoring of glucose levels in diabetic patients would be a real boon, for example, and when this can be automatically connected to an insulin pump, the result would effectively be an artificial pancreas. While this remains a not-too-distant dream, several apps that track blood sugar levels are already available. And other smartphone-driven wearable sensors are being launched at a rapid rate – including blood pressure and ECG monitors, and finger pulse oximeters. Apps are also making inroads into clinical trials. Contract research organisation PPD’s ClinicalTrials iPhone app facilitates the search for ongoing trials, while tablets are increasingly being used to track patients and manage data within a clinical trial.

So is the future of chemistry mobile? Uptake is growing, but Theisen believes the devices we will rely on in years to come may not look like the mobile phones we have now. ‘It’s going to be something different no one can imagine, as it’s not been invented yet,’ he says. ‘It will be exciting to see how the technology continues to change, and how chemistry will keep up with strategic technologies for the better of the entire industry.’

Clark agrees. ‘I’m now completely convinced that mobile devices are the third revolution, after mainframes and PCs,’ he says. ‘I believe that within a few years, while people may not be doing all their work on their iPhone with their thumbs, they will be working on a platform that’s descended from the current batch of mobile systems like iOS and Android.’

Sarah Houlton is a science writer based in Boston, US