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Touch NMR: An NMR Data Processing Application for the iPad Qiyue Li,† Zhiwei Chen,*,† Zhiping Yan,*,‡ Cheng Wang,† and Zhong Chen† †

Departments of Communication Engineering and Electronic Science, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China ‡ Department of Medical Imaging, Chenggong Hospital Affiliated to Xiamen University, 174th Hospital of the Chinese People’s Liberation Army, Xiamen 361003, China ABSTRACT: Nuclear magnetic resonance (NMR) spectroscopy has become one of the most powerful technologies to aid research in numerous scientific disciplines. With the development of consumer electronics, mobile devices have played increasingly important roles in our daily life. However, there is currently no application available for mobile devices able to perform basic NMR data processing. In this article, we introduce Touch NMR, a free iPad application for basic NMR data processing. It is capable of handling free induction decay data in the Agilent, Bruker, and JEOL Delta formats. It can also accomplish basic NMR data operations, such as fast Fourier transform, phase correction, baseline correction, referencing, peak picking, integration, and others. Furthermore, in Touch NMR, distortionless enhancement by polarization transfer spectral editing, relaxation-time fitting, and 2D spectrum displaying with projections in two dimensions are also available. For the purpose of offering users a better experience, multitouch functionality and cloud storage are additionally provided. Finally, it is believed that Touch NMR can save considerable time for both instructors and students in tackling NMR data processing, during in-class education as well as during exams. KEYWORDS: High School/Introductory Chemistry, Graduate Education/Research, NMR Spectroscopy, Analytical Chemistry, Hands-On Learning/Manipulatives, Multimedia-Based Learning

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INTRODUCTION Nuclear magnetic resonance (NMR) is a powerful analytical tool used in numerous disciplines of scientific research, such as chemistry, biology, medicine, and others. The NMR spectrum is now an important section in the course of Spectrum Analysis. There exist applications designed for simulation such as SPROM,1 QSim,2 PJNMR,3 Attenuator,4 and Insensitive,5 which help to simulate NMR experiments and design pulse sequences. Such applications can assist chemical education in understanding NMR evolutions. In addition to simulation, the most frequently used software applications for NMR data processing are those distributed along with spectrometers such as Agilent VnmrJ,6 Bruker TopSpin,7 and JEOL Delta.8 There are also offline and hardware-independent NMR data processing software packages, such as MNova,9 ACD/NMR Processor,10 iNMR,11 NMRPipe,12 and GUARDD,13 among others. All aforementioned data processing applications traditionally run on personal computers (PCs). Therefore, instructors and students must physically sit in front of screens of their desktops or laptops. Usually, this situation poses no problem to them. However, iPads can offer higher portability and more satisfying teaching and learning experiences.

education. However, currently few applications are available to process NMR data for the iPad platform. To rectify this situation, we have developed Touch NMR,15 which was first released on October 23, 2012. Touch NMR is both cost free and ads free. It is intended to work on the iPad2 platform or newer models, which run iOS 5.0 or later versions. The online guide (http://touchnmr.drkaka.com/userguide.html), which helps users to use this application step by step, is updated with new versions. Touch NMR can handle 1D, 2D, and arrayed spectra from common commercial NMR spectrometers manufactured by Agilent, Bruker, and JEOL. Many of the basic NMR data operations can be executed, such as fast Fourier transform (FFT), phase correction, baseline correction, referencing, peak picking, integration, and others. Some advanced data processing features, such as distortionless enhancement by polarization transfer (DEPT) spectral editing,16 relaxation-time fitting, and 2D spectrum displaying with projections in two dimensions, are also available in Touch NMR. In the hope of providing remarkable user experiences during operations, we take full advantage of the multitouch functions available on the iPad. Additionally, Touch NMR supports cloud storage, which enables users to readily update their data, and to share data among devices and with other users. In Touch NMR, the popular cloud provider Dropbox17 can be chosen to store

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TOUCH NMR Mobile devices have been developed to help people by running diversified applications in a very flexible environment. Some iPad applications14 have already been introduced to aid © XXXX American Chemical Society and Division of Chemical Education, Inc.

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data and processed figures. In the meantime, instructors can use Dropbox to share resources with students and assign and collect homework. Processing data in Touch NMR is relatively simple. Users first select an FID, and a processed spectrum shows up. Touch NMR can automatically identify the data format and the processing parameters. Both instructors and students can benefit from simple operations of this kind. It is easy for instructors to show students how to perform phase correction, baseline correction, referencing, peak picking, integration, and other tasks. With an iPad in hand, instructors are free to walk around in the classroom and give every student one-to-one tutoring, even without the need of a multimedia classroom. A control panel is available for every processing step. With only taps and gestures, students can learn all the processing operations in a relaxed environment. In a study group, students are also able to share their operations and spectra with each other readily. A processed 1D spectrum is shown in Figure 1.

DEPT-edited spectrum16 is a useful method to determine the presence of primary, secondary, and tertiary carbon atoms. In Touch NMR, either an arrayed spectrum with three (π/4, π/2, and 3π/4) or four (π/4, π/2, π/2, and 3π/4) blocks or three 1D spectra (π/4, π/2, and 3π/4) can generate a DEPT-edited spectrum. A DEPT-edited spectrum is shown in Figure 3.

Figure 3. A DEPT-edited spectrum screen-captured on an iPad.

After the processing is completed, users can export processed spectra with AirPrint18 or e-mail. If users do not wish to print immediately, they can save figures to the “Resources” folder. For version 2.0, three formats are provided: PDF, JPG, and PNG. Subsequently, users can select saved images in the “Resources” folder and attach them to e-mail messages. This feature can benefit in-class exams, as once students finish their processing, they can e-mail the processed figures to the instructor.

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Figure 1. A processed 1D spectrum screen-captured on an iPad.

SUMMARY Touch NMR is designed to benefit instructors and students by enabling them to handle their NMR data and to make presentations anywhere, without the need for a desktop or a laptop PC. Different from traditional operations designed for PC-based environments, those available in Touch NMR benefit from the multitouch functionally available on iPads. With

2D spectrum presentation is slightly different from 1D spectra. There are two display modes, “plot” and “contour”, as shown in Figure 2. Users can choose whether or not to see the spectrum with projections. Furthermore, the cursors utilized for 2D spectra are crosses.

Figure 2. Displaying a 2D spectra on an iPad. B

dx.doi.org/10.1021/ed5002784 | J. Chem. Educ. XXXX, XXX, XXX−XXX

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(18) Gomez, M. L.; Arnedo, M. J. Analysis of the Forensic Traces Left by AirPrint in Apple iOS Devices. In 2013 27th International Conference on Advanced Information Networking and Applications Workshops; IEEE: New York, 2013; pp 703−708.

Touch NMR, teaching and learning can be performed in a more flexible, less restricted, and more relaxed environment.

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AUTHOR INFORMATION

Corresponding Authors

*E-mail: [email protected]. *E-mail: [email protected]. Notes

The authors declare no competing financial interest.

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ACKNOWLEDGMENTS Since the first version of Touch NMR was released on October 23, 2012, there have been more than 2,000 downloads up until June 6, 2014 in App Stores worldwide. In the meantime, we have received many valuable suggestions that help us improve the application. This work has been partially supported by the National Natural Science Foundation of China (No. 81101037 and No. 21327001) and by Nanjing military key projects in medical technology innovation (No. 09Z019).

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REFERENCES

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