Nuclear Magnetic Resonance (NMR)

Spectrometer

with Real-Time In Situ Analysis

diameter of only 1 inch and length of about 10 inches

suitable for NS29 glass joint,

(industrial solutions up to 100 Bar are available upon request)

including all electronics and powered from USB





Beginning with its inception over 60 years ago, Nuclear Magnetic Resonance (NMR) technology has been a powerful method for investigating the chemical compositions of matter and even the atomic structure of molecules. Currently, conventional NMR spectrometers are large, expensive, and very complex to operate.

Our innovations in numerical algorithms and hardware design have made it possible to produce an easy-to-use, pocket-sized NMR spectrometer, which we call the Elegant NMR Stick.

Now, NMR technology is available for:

  • universities and research institutions: for real-time monitoring of chemical synthesis
  • the chemical industry: for real-time, in situ monitoring of chemical processes and reactions
  • the oil and gas industry: for real-time droplet size and quality control
  • the beer/wine/soft drinks industries: for real-time quality control
  • the medical and pharmaceutical industry: for real-time, in situ quality control.

In addition to these uses, many other industrial facilities can profit from the use of a simple, robust, and affordable NMR spectrometer!

Elegant NMR Stick can work at temperatures up to 480℉/250℃

Suitable for nearly all chemical reactions, the Elegant NMR Stick provides real-time, in situ monitoring of key information for an advanced understanding and control of reactions without the need for extractive sampling.

The comprehensive nature of the data makes it especially useful for kinetic analyses. The elegant NMR Stick delivers in-depth reaction information, assisting organic chemists and scientists in their research and development of chemical compounds, synthetic chemical pathways, and chemical processes.

Publications

The key component of the Elegant NMR Stick is the new numerical algorithm we developed, called the Multidimensional Decomposition algorithm.

We have published our Multidimensional Decomposition algorithm in high-impact, peer-reviewed scientific journals, such as Nature and JACS.

We provide

  • free and robust NMR software for all computer platforms (Windows/Linux/Android)
  • a small, portable NMR spectrometer
  • a free GPL(General Public License) database for non-uniform sampled, hetero, multi-dimensional nuclear spectra, which allows everyone to contribute to this database and to have free access to all of the available spectra.

  • The Elegant NMR Stick is made of stainless steel that is coated by PTFE with a robust USB cable, fulfilled to IP68 standard. There are only a few exceptions, such as fluorine, that dissolve PTFE.
  • Inside, there are rare earth magnets covered by PTFE that work at temperatures up to 480℉/250℃.
  • The electronic parts contain highly-sensitive components that achieve a 160 dB dynamic range.
  • The computational unit contains a multi-threaded, multi-core mixed-architecture processor that achieve 12 GFlop/s.
  • The core of the device is our numerical algorithm for tensor multi-dimensional decomposition with PLS and PCA, which:
    • compute pure spectra of substances even only their mixtures are measured; this technology is suitable for complex mixtures, such as natural products, drinks, oils and industrial chemicals
    • provide the advantage of accurate spectra and concentrations for chemical systems that have several spectrometers installed; it provides exceptional benefits for chemical plants and systems that must make real-time measurements for quality control
    • provide a robust method for the suppression of solvents, water, and salts
    • obtain HSQC and NOESY and other multidimensional spectra right out of the box
    • provide a two-dimensional flow sensor.

The Elegant NMR Stick was designed, developed, and made in Germany.

The Elegant NMR Stick was invented in Germany, and it is owned by the German company. It was designed and manufactured in Germany, and all stages of the development and production were conducted by our company in full compliance with the principles of Industry 4.0.

Datasheet

Dimensions

The Elegant NMR Stick is a small device. The probe has a diameter of one inch, a length of 10 inches, and a weight of one pound. The upper PTFE part is suitable for standard NS29 joint - a standard chemical vessel or reactor glassware.

We supply special adapters for middle-sized (2.4-inch adapter) and small-sized (3.5-inch adapter) vessels, and both are suitable for use with NS29 glassware joints.

The measurement area of the Elegant NMR Stick is small, and the following list provides estimates of the amounts of liquids required to make measurements:
  • injecting liquids over the flow connectors requires only 1 ml
  • placing the stick into a 30-mm diameter vessel requires only 10 ml
  • the smallest vessel with an NS29 joint requires 100 ml
  • measurements in a standard 3-4-joint vessels require at least 200 ml.
The Elegant NMR Stick mainly was designed for low-viscosity liquids, but high-viscosity liquids and even liquids with particles can be measured. The size of the internal measurement area was designed and constructed to prevent fouling, but if fouling occurs, the measurement area must be cleaned to obtain correct results. All of the walls of the measurement area are coated with PTFE, so cleaning is simple.

Caution! Please, be as careful as possible when cleaning the internal measurement area because sharp metal parts can cause irreversible damage to the spectrometer. Start the calibration procedure after cleaning!

Materials

The Elegant NMR Stick is made of stainless steel coated with PTFE, and it meets the requirements of IP68, including a robust USB connector. There are only a few exceptions concerning the environment in which it can be used, one of which is fluorine, which dissolves PTFE.

All components of the Elegant NMR Stick are constructed with normal materials, conforming to the requirements of ROHS and CE. No radioactive components, ionization components, high pressure gases or liquids, high voltage, or poisonous chemicals are used in the device.

Caution! Only the lower area below NS29 joint is covered by PTFE and compatible with substances from the list. The upper area is only IP68, and it should be protected carefully from external heat and aggressive substances. We recommend that water be used to keep the device cool during operation as is done for cooling copper, zinc, or tin devices, e.g., radiators.

Caution! The Elegant NMR Stick is incompatible with magnetic stirring or moving metal and magnetic parts in close proximity to the device; only non-metal and non-magnetic mechanical stirrers should be used, i.e., glass or PTFE stirrers.

Temperature range

There are rare earth magnets inside the device, and they can be used for temperatures up to 480℉/250℃. When working at temperatures greater than 100℉/40℃ or less than 32℉/0℃, always provide liquid cooling/heating for the electronics through cooling connectors.

It is strongly advised to always provide liquid cooling in the ranges of 50-70℉/10-20℃, because the instrument's internal electronics can turn the power off if the internal temperature exceeds the range of 32℉/0℃ to 100℉/40℃.

The flow rate in the cooling connectors is highly dependent on the temperature in the measurement area, and it must reach 1 l/min for high-temperature conditions. The pressure of the cooling liquid should always be in the range of 0.1 bar. These are standard conditions for most liquid cooing glassware, which generally is available in any chemical laboratory.

The Elegant NMR Stick has several thermosensors and fuses. The thermosensors will indicate when the device is approaching its temperature limits, and, if the internal temperature exceeds the upper limit of the range, fuses will break irreversibly to stop the operation of the Elegant NMR Stick.

Our warranty is voided if the temperature-sensing fuses are broken on the device! Repair is difficult at best, and it usually is impossible, so we strongly recommend that users avoid working outside the range of 32℉/0℃-100℉/40℃.

Power and data connectivity

The Elegant NMR Stick requires about 1 A from a 5 V USB bus, so, in some cases, additional external USB power may be required for the device to work properly.

Several Elegant NMR Sticks connected to one computer can work simultaneously to get better resolution of the spectra and concentrations.

There is no limit to the number of Elegant NMR Sticks that can operate simultaneously. The only limitations are the number of USB connections that are available and the power required. Usually, data flow is below 100 KB/s.

Software

The software license for end-user GUI applications is free, and our software can be installed in any computer to start processing. The software is not restricted to one Stick or only the Sticks that have been purchased. The software can be used with any Elegant NMR Sticks, e.g., those borrowed from colleagues.

There is proprietary firmware inside the Stick, and we provide a method to update this firmware free of charge for our customers.

The Elegant NMR Stick uses an internal format of Free Induction Decays (FIDs), which makes it capable of supporting non-uniform, multi-dimensional sampling. Projections to one-dimensional and multi-dimensional NMR spectra can be stored in the ASCII format.

Mixtures

The Elegant NMR Stick is a low-field (46MHz 1H = 1.1 T) spectrometer; currently, NMR spectrometers of this type deliver broad spectra with large, overlapping peaks for independent substances. Mixtures of substances deliver a weighted sum of spectra, which makes it impossible to detect and distinguish the various components of a mixture.

The Elegant NMR Stick is a unique spectrometer that provides real-time three-way and multi-way decomposition for detecting the components of mixtures. When a chemical reaction is being monitored using the Elegant NMR Stick, the concentration profiles of each substance change with time, thereby changing the NMR spectra response.

Hence, different sums of spectra may be resolved by least squares analysis, thereby producing the pure spectra and the relative concentrations of all of the substances involved in the chemical reaction.

The key technology of Elegant Mathematics - multi-linear decomposition - allows the determination the composition of a mixture of unknown liquids, even if no information is available about the spectra of the pure substances!

Consider a single spectrum measurement with two-dimensional HSQC spectra.

The two-dimensional table that is obtained can be considered as the tensor product of two one-dimensional spectra. (Large biomolecules give a sum of several tensor products.) If the liquid contains only one substance, the substance can be identified by components of these tensor products, i.e., by this one-dimensional spectrum.

Mixtures of different substance are detected as the sum of the tensor products of one-dimensional spectra, and it is impossible to identify them due to the fundamental property of singular value decomposition.

Now, consider a set of different mixtures - different time steps during a chemical reaction.

This set is equivalent to a three-dimensional dataset, and, now, a two-dimensional NMR spectrum spans the reaction time. Due to three-way decomposition, this set uniquely decomposes to one-dimensional, pure spectra of the components and provides the relative concentrations of the components during the reaction!

The accuracy of the above procedure can be improved further if many spectrometers are used simultaneously in the experiment.

Measurements should be performed at different places in a chemical reactor to maximize the difference in the concentrations between measurements in order to get a more accurate representation of the multilinear decomposition.

Summarizing the advantages of this in situ NMR measurement, the Elegant NMR Stick provides:
  • computation of the pure spectra of substances based on their measurements in a mixture, so this technology is suitable for analyzing complex mixtures, such as natural products, drinks, oils, and industrial chemicals
  • the advantage of accurate spectra and concentrations if there are several spectrometers installed in a chemical system; it provides exceptional benefits for chemical plants and systems that require real-time, quality-control measurements
  • a robust method for the suppression of solvents, water, salts, as well as having many other applications.

2D,3D,nD-NMR

Organic substances usually contain large amounts of hydrogen (H), carbon (C), and nitrogen (N). Thus, it is possible to obtain homonuclear as well as heteronuclear cross-correlation spectra. These types of NMR experiments are referred to as NOESY and HSQC, and they allow us to distinguish the distances between atoms in molecules, i.e., to determine the atomic structure of molecules.

The experiment setup of NOESY and HSQC on currently-available NMR spectrometers is highly complicated, so only experienced personal can control the experiments, and this restricts their use at the cost not having access to the valuable information that can be gleaned from highly-sensitive and meaningful spectra.

We were pioneers in the acquisition of non-uniform sampling in homo- and heteronuclear spectra, and we incorporated modern mathematics and a highly-powerful, real-time computational unit into the hardware of the Elegant NMR Stick, which made it possible to perform NOESY and HSQC experiments with optimal non-uniform, real-time sampling with essentially no human assistance.

The Elegant NMR Stick capabilities are not restricted to 1H-NMR; it can simultaneously measure ALL resonances of all non-zero spin isotopes available at the measurement area of the spectrometer. Thus, no other units for 13C, 15N, 19F, or 31P are needed since all isotopes immediately are visible by using the Elegant NMR Stick! In the case of a mixture that contains many non-zero spin isotopes at the same time, the Elegant NMR Stick probably will "see" only few of them (5-8), i.e., the ones that have the highest intensities.

Hence, NOESY and HSQC with optimal non-uniform sampling spectra are on by default in the Elegant NMR Stick, which is beneficial in:
  • distinguishing hydrogen responses from different parts of a molecule, which is especially important for low-field NMR with significant overlapping of the peaks
  • distinguishing different parts of a molecule and different substances in a mixture
  • distinguishing inorganic substances
  • improving images of 1H-NMR spectroscopy as a projection from NOESY
  • the removal of noise
  • the simplicity of its operation.

Applications

Currently, we are at the stress test and pre-production stage, we would appreciate your suggestions concerning possible applications in which we can test the capabilities of the Elegant NMR Stick. Please post any suggestions you may have at our forum. By completing measurement we will publish results on this section.

Please be aware that we never perform measurements of explosives or controlled substances. Also, our time and resources are limited at the present time, so we may have to delay, or even not perform, measurements that require expensive substances or a highly-complicated chemical setup.

Our numerical approach is highly incorporated in the electronic hardware, so that our FIDs are based on ideas described on doi:10.1038/nmeth900 and doi:10.1021/ja902012x.

Measurement 1

This example simulates output of an HPLC column as if the Elegant NMR Stick were working as an HPLC detector.

Two experiments of the linear gradients of water/isopropanol 10-90% and of water/methanol 10-90% were performed, and each gradient experiment was performed in one hour. The flowrate was 1 ml/min. Halfway through the time of each experiment, 1 ml of a solution of d-glucose in water was injected into the inlet of the flow connector of the Elegant NMR Stick. The solution that was injected has a concentration of d-glucose of 0.9 g/ml. Lower concentrations provide poorer images, so, in the case of interest, we could repeat this experiment with lower concentrations to demonstrate the limits.

The total measurement time was about two hours (one hour per measurement).

Hence, we have no measurement of pure substances. The Elegant NMR Stick provided the following results:

Plots of spectra obtained by deconvolution

Plots of concentrations for both experiments.

Measurement 2

1H Spectra of 1,2-Dichlorobenzene

1H Spectra of 1,2-Dichlorobenzene

Additional experiments

We are nearing the completion of measurements for about 100 solvents and organic liquids with 30-300 Da size, and we will update the results here, so please visit this page soon.

FAQ

Q: What is NMR?
A:
The physical phenomenon of Nuclear Magnetic Resonance (NMR) is rather complicated. The basic idea is that it is what happens when an atom is placed in a magnetic field, where it absorbs and then re-emits electromagnetic waves. A very good description of this can be found in Wikipedia.

Generally, each chemical substance has its own unique NMR spectrum, which depends on the presence of certain isotopes, the so-called non-zero spin isotopes. Many chemical elements found in nature have a large percentage of non-zero spin isotopes. Thus, they appear on the NMR spectrum. Besides the number of these isotopes, the NMR spectrum is also dependent on the intensities of the resonance. Both of these quantities are well known, and they are available in reference tables. (See, for example, this table).

Q: Can the Elegant NMR Stick provide the NMR spectra of gases?
A:
Gas measurement by the Elegant NMR Stick is straightforward, however the resolution of the NMR of a gas usually not as high as those for liquids. Hence, only large concentrations of organic vapors can be detected, but there are many exceptions. For example, we cannot "see" oxygen in air because oxygen mainly contains the zero-spin isotope 16O. Gases of organic substances can be detected starting from concentrations of about the 100 μmol/l level, which is about 0.2% in volume. Usually, about 10% concentration is required to detect what the substance is. This scientific fact restricts making gas measurements by the Elegant NMR Stick.

Q: Can the Elegant NMR Stick provide NMR spectra of solid state matter?
A:
The Elegant NMR Stick is not designed for solid state experiments. However, if the solid material will fit a quartz tube that is 0.1 inch diameter, it is possible to get the NMR spectrum, but this is not a standard application for this device, and the accuracy of measurement cannot be predicted.

Q: You stated that there is a flow sensor inside the Elegant NMR Stick. How is that possible?
A:
The Elegant NMR Stick incorporates several coils and performs some type of MRI, providing 2D flow rate. In case the flow rate is very high, degradation of the accuracy of the chemical composition and the spectra is likely to occur, especially if the liquid being investigated is not homogeneous. On the video and in the picture where three sensors are working simultaneously, it is apparent that the spectra corresponding to flow matter are smoother than the others.

Q: The magnets in the Elegant NMR Stick are small and probably deliver a non-homogeneous magnetic field; how does this affect the accuracy of the measurements?
A:
It is difficult to make a highly-homogeneous magnetic field using 1-inch diameter magnets. However, we have several transmitting and receiving coils and a numerical algorithm that computes the correlation and produces the results as if the sample were situated in a highly-homogeneous field.

Q: Why was this Elegant NMR Stick not invented earlier by someone?
A:
The mathematical principles were developed mainly around the beginning of the year 2000. However, they were focused on large, enormously-expensive NMR spectrometers that cost more than $1,000,000. We waited for somebody to do the electronics for us, but that has not occurred, so we decided to produce the devices ourselves.

Q: Is the Elegant NMR Stick suitable for teaching purposes?
A:
In teaching, you probably would want to consider one-dimensional projections of multi-dimensional spectra, i.e., slices of 1H spectra, because they refer to different parts of molecules. It would help students become interested in spectra and NMR spectrometry itself, resulting in their considering NMR spectra as being far more than complicated, meaningless graphs. It is very important for the low-field situation (as is the case for our device), because different groups overlap a lot and cannot be distinguished as on 600-900 MHz devices. Indeed, 600-900 MHz, multi-dimensional spectra are more beautiful, but the devices that provide them are quite heavy and probably not suitable for student practicum.

Preorder

We expect to keep the price low for the Elegant NMR Stick with free software so it can be made available for every scientist. To do this, we request your kind support with advice, beta tests (only for customers that preordered 20+ Spectrometers), and preorders to be able to finish the development of the Elegant NMR Stick and produce them in large quantities.

As of March 2017, we have already built and successfully tested several devices, and we are now ready to perform chemical tests in our laboratory and share the results with you.

We established connections with many beta testers, and we expect to lend them our beta hardware at the beginning of 2017 so "bugs" can be identified and fixed. We currently have some issues that we are dealing with, e.g., issues with leakage/resistance, and the GUI must be completed. Our intention to have 2-3 beta batches before it goes to customers.

We are collecting pre-orders for delivery Nov 2017.

You can order:

1x Elegant NMR Stick, 1x IP68 USB cable 2m, 1x micro-USB adapter, 1x Elegant NMR Stick, 1x IP68 USB Kabel 2m, 1x Mikro-USB Adapter,
1x pair of flow connectors, and robust case. 1x 1 Paar Durchflussverbinder, 1 Stabiles Gehäuse.

1x Elegant NMR Stick, 1x IP68 USB cable 2m, 1x IP68 USB cable 5m, 1x Elegant NMR Stick, 1x IP68 USB Kabel 2m, 1x IP68 USB Kabel 5m,
NS29 joint adapter 60mm, NS29 joint adapter 90mm, 1x micro-USB adapter, NS29 Normschliff Verbindungs-Adapter 60 mm,
NS29 Normschliff Verbindungs-Adapter 90 mm, 1x Mikro-USB Adapter,
1x pair of flow connectors, and robust case. 1x 1 Paar Durchflussverbinder, 1 Stabiles Gehäuse.


In addition, you can order consulting, installation, and onsite-teaching in person. It costs 2000 EUR (plus VAT) per day plus travel costs.

Delivery conditions:

  • U.S./Canada: price above + flat 50 EUR shipment + local taxes
  • Others: please contact us for quotation, delivery, VAT and shipment costs.

Payment conditions:

  • PayPal, credit card payment
  • Wire transfer to German bank account
Pre-order and complete payment now, delivery Nov 2017.
If you are in U.S./Canada based, you may place your pre-order over PayPal:
USA/Canada Customers


Warranty

Our warranty is 24 months from delivery day. The warranty is void in cases described in a datasheet chapter or in case of any mechanical/chemical/disassembly damage. We cannot provide a warranty for the strength of the magnet, because magnets can be demagnetized when placed in inappropriate conditions, e.g., near electromagnets or large iron parts. Our numerical method ensures that the device will work with different magnetic fields, so, if the magnetic field decays from 1.1 to 0.5 T, the Elegant NMR Stick will still collect data, but the measurement may take more time.

Based on our experience at normal conditions, the magnetic field decays very slowly, i.e., about 5-20% per year, so we do not expect that during first two years of usage you will have issues with the strength of the magnetic field.

To extend the working life of the Elegant NMR Stick, we provide free refill of the magnets for 5 years after delivery. The customer must pay the shipping costs to return the Elegant NMR Stick and to receive it back, including any eventual custom taxes. Alternatively, customers may be interested in our magnetizer, which can renew the depleted magnets.

About Elegant Mathematics Ltd.

Elegant Mathematics was found in 1991 in the USA, (Washington State), for development and manufacture of linear systems and eigenvalue solvers for vector-pipelined and massively-parallel algorithms, that was requested by the industry of the nineties in the last century, for the solution of mathematical, physical, chemical, aerodynamic and other tasks.

Our experts worked on the newest computer facilities of that time: 32 processor vector-pipelined system Cray C90, massively-parallel computers Cray T3D-T3E with 1,024 processors installed in NASA, Cray Research Inc, and the University of Pittsburgh, on many massively-parallel clusters with IRIX, DEC, RS6000, HP, Convex processors in the Hawaiian High-Performance Center, and on a huge amount of Linux clusters worldwide.

In the beginning of the 21st century our company underwent significant changes. There came a new generation of employees, we adjusted to new industrial problems and entered the European market.

In 2006 Elegant Mathematics moved its activity to Germany where its head office is situated at the present. The staff of our company are highly qualified specialists, who received Master's and PhD degrees on graduating from the worldwide recognized universities. Our mathematicians, physicists, chemists and programmers search out new technologies and directions in the industry. The results of their research and development activities are regularly published in scientific journals, such as Nature, JACS, LAA, etc. Hence, you are assured to find the high standard of scientific knowledge at your disposal.

All our products result from the search of the optimal task solution for the customers and application of our know-how in software development. We work out the detailed task description for each customer, and then proceed to solve the challenges in the most effective and fast way. We help the customer to find the solution that best fits the available computer facilities, and to optimize the price/performance ratio for these particular needs.



Our Contacts

Elegant Mathematics Ltd,
Hanauer Muehle 2,
66564, Ottweiler-Fuerth,
Saarland
Germany
Tel: +49 6858 79 79 858
Email: info at elegant - math dot de


Elegant Mathematics LLC,
82834, WY, USA
Tel: +1 (914) 495 - 1041
Email: info at elegant - mathematics dot com


Legal registration numbers:
USA: Cheyenne 746213
UK: Cardiff 05975337
DE: HRB 16570
Active and registered since 23 Oct 2006
German tax payer's account number 030/146/00565
EU VAT account number DE 257663693
Customs number (EORI) DE 1753525

Our technical support and information office is always available for you. You can contact us at any time from any point of the world by our contact phones, and receive competitive guidance and consulting about our products and services in English and German languages.

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Please, discuss different aspects of Elegant NMR Stick, and general questions in applied mathematics, physics and chemistry related to NMR topics at our forum.