ReactIR In-Situ Reaction Analysis

Understand Reaction Kinetics, Mechanisms, and Pathways to Optimize Reaction Variables

ReactIR™ enables scientists to measure reaction trends and profiles in situ and in real time, providing highly specific information about kinetics, mechanism, pathways, and the influence of reaction variables on performance.

Using ReactIR, directly track reactants, reagents, intermediates, products, and by-products as they change during the course of the reaction. ReactIR provides critical information to scientists as they research, develop, and optimize chemical compounds, synthetic routes, and chemical processes.

In-Situ FTIR Instruments for Stable, Scalable, Consistent Process Development

ReactIR 702L

TE-Cooled MCT

Solid-state detector cooling delivers high performance without the need for liquid nitrogen.

ReactIR 701L

Liquid Nitrogen MCT

High-sensitivity detector with >24 hour hold time for demanding applications.

ReactIR 45P

Process FTIR

Transfer reaction understanding across scales, from the laboratory to classified plant areas.

Reaction Analysis Simplified

To understand chemical reactions, chemists must address the following:

When does the reaction start? When does the reaction stop?
What are the reaction kinetics and mechanisms?
What is the effect of those transient intermediates?
Did it react as expected? Did any by-products form and why?
What happens if reaction temperature, dosing rates, and mixing rates change?

To get the best data and analyze reactions quickly, these are five key areas that ReactIR in-situ FTIR instruments leverage so that reaction understanding is available for every chemist — expert or not.

Broad Range of FTIR Probes and Flow Cells

ReactIR probes are designed to operate over a wide range of conditions to enable the analysis of virtually any type of chemistry including low to high temperatures or pressures, acidic, basic, caustic, oxidizing, and aqueous conditions.

Probe- and flow-based sampling technologies enable you to study liquid phase chemistry in batch or continuous setups:

FTIR fiber optic probes
FTIR flow cell
FTIR transmission cell

Learn more about DST Sampling Technology.

Best-In-Class Performance

From probe to detector to software, ReactIR spectrometers are optimized for use in the mid-infrared (Mid-IR) "fingerprint" region, resulting in a highly sensitive system for fast and accurate molecular information.

Follow the concentration of key reaction species as they change during the course of the reaction.

Comprehensive Reaction Monitoring and Understanding

Solutions from Lab to Plant

Small enough to fit in a fume hood, ATEX-rated to fit in a plant, and sampling technology to sample any reaction or process. Prove that what happens in the plant is what you observed in the lab.

One Click Analytics™

Designed specifically for time-resolved reaction analysis, iC IR software combines a peak picking algorithm with functional group intelligence to drastically reduce analysis time. Читать

Reaction Analysis Experts

As a company, METTLER TOLEDO has over 30 years of dedicated reaction analysis experience. This is our focus and our passion. We built this expertise into fit-for-purpose FTIR spectrometers.

In-Situ FTIR is used in a wide range of applications and industries. Discover how you can gain insight into your reactions and processes in real time:

Online FTIR Analysis with ReactIR

Samples are often taken for offline analysis using HPLC to obtain reaction information. However, this procedure is not straightforward, especially for chemistries in which sample removal results in the loss of key information, toxic, or otherwise hazardous.

You must also be present to take the sample and then wait for the results before reaction analysis can begin, taking up valuable time.

These problems have implications, including:

Unrepresentative samples
Destruction of intermediates leading to incorrect pathways
Understanding of air-sensitive, toxic, explosive, or pressure systems
Increased development times due to changes in reactions leading to erroneous data
Missing critical events that impact product or process quality

Inline FTIR analysis with ReactIR alleviates these issues and allows observation of intermediates that form in real time without disrupting the reaction.

An Integrated Approach for Comprehensive Understanding and Control

ReactIR is part of an integrated family of products, which includes:

ReactRaman™ in-situ Raman spectrometer
EasyViewer™ particle size analyzer to view and measure particles in situ and in real time
EasyMax™, OptiMax™, and RX-10 chemical synthesis reactors

Designed specifically for chemical and process development, these tools are combined with the iC Software Suite to provide comprehensive process understanding and control and Scale-Up Suite to model and optimize processes.

Case Studies from Industry

Enhance Process Development in Flow Leveraging Inline DRE and Automation

How to Bring PAT Data from the Lab into the Plant for Verification and Analysis during Scale-up

Democratizing PAT to Enable Kinetic Analysis and Modeling

Development and Scale-up of Cryogenic Lithiation in Continuous Flow Reactors

In-situ FTIR Spectroscopy Resources

Изучение механизма реакции в каждом эксперименте

В этом документе представлены пять примеров из последних научно-публицистических статей, которые пок...

Real-Time Reaction Analysis Guide

This guide reviews the advantages and importance of PAT methods in developing reaction understanding...

ReactIR™ Spectroscopy in Peer-Reviewed Publications

This free Citation List presents an extensive list of peer-reviewed publications related to the use...

7 Key Crystallization Mechanisms

This free guide reviews seven hidden crystallization mechanisms that can influence your crystallizat...

Monitoring Reaction Mechanisms Inline

Data is collected in the mid-infrared spectral region, which provide a characteristic fingerprint a...

Inline vs Offline PAT

This presentation discusses how Sanofi Pasteur established bioprocess characterization by evaluating...

In-situ FTIR FAQs

What is in-situ FTIR spectroscopy?

In-situ FTIR spectroscopy is a technique used in chemical analysis that allows for the real-time observation of a chemical reaction as it occurs, without interfering with the reaction itself. In-situ FTIR spectroscopy involves the use of a Fourier transform infrared (FTIR) spectrometer to monitor the changes in the infrared spectra of the reaction components over time. This technique is particularly useful for studying the mechanism of chemical reactions and determining the reaction kinetics, which is crucial in understanding the reaction pathways and optimizing reaction conditions.

What types of FTIR probes do you offer?

Our DST Sampling Technology allows you to study chemistry under a wide variety of conditions. From -80 °C to 250 °C, up to 200 bar, and in almost every reaction condition, reactions and processes can be studied in real time

ATR-FTIR fiber probes
Diamond ATR fiber
Silicon ATR fiber probes
Flow cells

Why in-situ FTIR analysis over offline methods?

Using inline FTIR for reaction analysis offers numerous advantages over traditional offline methods. With offline analysis, taking samples for HPLC analysis can result in losing key information for certain chemistries or be complicated for samples that are toxic, hazardous, or sensitive to air or pressure. Offline analysis also requires you to be present to take samples and wait for results before reaction analysis can even begin. These issues can lead to incorrect pathway hypotheses, erroneous data, longer development times, and even missed critical events that impact product or process quality.

ReactIR spectrometers are designed to overcome these challenges by enabling real-time observation of intermediates during a reaction without disrupting it. This allows you to obtain representative samples and better understand toxic, explosive, or pressure systems, leading to more accurate pathway hypotheses and faster development times. In summary, inline FTIR allows for more efficient and reliable analysis of chemical reactions, ultimately leading to improved product quality and process efficiency.

In-Situ FTIR Spectroscopy in Peer-Reviewed Publications

Continuous measurements from infrared spectrometers are used for obtaining reaction profiles to calculate reaction rates. A list of publications from peer-reviewed journals focuses on exciting and novel applications of FTIR spectroscopy. Researchers in both academia and industry employ in-situ, mid-IR spectrometers to provide comprehensive information and rich experimental data to advance their research.

He, Y., Hua, K., & Lu, Y. (2023). Alcoholysis of ethylene-vinyl acetate copolymer catalyzed by alkaline: A kinetic study based on in situ FTIR spectroscopy. Chemical Engineering Journal, 464, 142695. https://doi.org/10.1016/j.cej.2023.142695
Ni, L., Yang, S., Qiu, W., Jin, J., Xu, Q., & Ye, S. (2023). Mechanism study of the N-butoxycarbonyl-2,5-dimethylpyrrole synthesis reaction based on in-situ FTIR monitoring. Vibrational Spectroscopy, 103558. https://doi.org/10.1016/j.vibspec.2023.103558
Liu, J., Sato, Y., Yang, F., Kukor, A. J., & Hein, J. E. (2022). An Adaptive Auto‐Synthesizer using Online PAT Feedback to Flexibly Perform a Multistep Reaction. Chemistry Methods, 2(8). https://doi.org/10.1002/cmtd.202200009
Malig, T. C., Kumar, A., & Kurita, K. L. (2022). Online and In Situ Monitoring of the Exchange, Transmetalation, and Cross-Coupling of a Negishi Reaction. Organic Process Research & Development, 26(5), 1514–1519. https://doi.org/10.1021/acs.oprd.2c00081
Naserifar, S., Kuijpers, P. F., Wojno, S., Kádár, R., Bernin, D., & Hasani, M. (2022). In situ monitoring of cellulose etherification in solution: probing the impact of solvent composition on the synthesis of 3-allyloxy-2-hydroxypropyl-cellulose in aqueous hydroxide systems. Polymer Chemistry, 13(28), 4111–4123. https://doi.org/10.1039/d2py00231k
Talicska, C. N., O’Connell, E. C., Ward, H. W., Diaz, A., Hardink, M., Foley, D. P., Connolly, D., Girard, K. P., & Ljubicic, T. (2022). Process analytical technology (PAT): applications to flow processes for active pharmaceutical ingredient (API) development. Reaction Chemistry and Engineering, 7(6), 1419–1428. https://doi.org/10.1039/d2re00004k
Wei, B., Sharland, J. C., Blackmond, D. G., Musaev, D. G., & Davies, H. M. L. (2022). In Situ Kinetic Studies of Rh(II)-Catalyzed C–H Functionalization to Achieve High Catalyst Turnover Numbers. ACS Catalysis, 12(21), 13400–13410. https://doi.org/10.1021/acscatal.2c04115
Foth, P. J., Malig, T. C., Yu, H., Bolduc, T. G., Hein, J. E., & Sammis, G. M. (2020). Halide-Accelerated Acyl Fluoride Formation Using Sulfuryl Fluoride. Organic Letters, 22(16), 6682–6686. https://doi.org/10.1021/acs.orglett.0c02566
Hu, C., Shores, B. T., Derech, R. A., Testa, C. J., Hermant, P., Wu, W., Shvedova, K., Ramnath, A., Ismaili, L. Q. A., Su, Q., Sayin, R., Born, S. C., Takizawa, B., O’Connor, T. G., Yang, X., Ramanujam, S., & Mascia, S. (2020). Continuous reactive crystallization of an API in PFR-CSTR cascade with in-line PATs. Reaction Chemistry and Engineering, 5(10), 1950–1962. https://doi.org/10.1039/d0re00216j
Dreimann, J. M., Kohls, E., Warmeling, H., Stein, M., Guo, L., Garland, M., Dinh, T. N., & Vorholt, A. J. (2019). In situ infrared spectroscopy as a tool for monitoring molecular catalyst for hydroformylation in continuous processes. ACS Catalysis, 9(5), 4308–4319. https://doi.org/10.1021/acscatal.8b05066
Yang, L., Zhang, Y., Cheng, J., & Yang, C. (2019). Solubility and thermodynamics of polymorphic indomethacin in binary solvent mixtures. Journal of Molecular Liquids, 295, 111717. https://doi.org/10.1016/j.molliq.2019.111717
Ye, J., Jiang, Y., Sheng, T., & Sun, S. (2016). In-situ FTIR spectroscopic studies of electrocatalytic reactions and processes. Nano Energy, 29, 414–427. https://doi.org/10.1016/j.nanoen.2016.06.023
Doki, N., Seki, H., Takano, K., Asatani, H., Yokota, M., & Kubota, N. (2004). Process Control of Seeded Batch Cooling Crystallization of the Metastable α-Form Glycine Using an In-Situ ATR-FTIR Spectrometer and an In-Situ FBRM Particle Counter. Crystal Growth & Design, 4(5), 949–953. https://doi.org/10.1021/cg030070s

He, Y., Hua, K., & Lu, Y. (2023). Alcoholysis of ethylene-vinyl acetate copolymer catalyzed by alkaline: A kinetic study based on in situ FTIR spectroscopy. Chemical Engineering Journal, 464, 142695. https://doi.org/10.1016/j.cej.2023.142695
Ni, L., Yang, S., Qiu, W., Jin, J., Xu, Q., & Ye, S. (2023). Mechanism study of the N-butoxycarbonyl-2,5-dimethylpyrrole synthesis reaction based on in-situ FTIR monitoring. Vibrational Spectroscopy, 103558. https://doi.org/10.1016/j.vibspec.2023.103558
Liu, J., Sato, Y., Yang, F., Kukor, A. J., & Hein, J. E. (2022). An Adaptive Auto‐Synthesizer using Online PAT Feedback to Flexibly Perform a Multistep Reaction. Chemistry Methods, 2(8). https://doi.org/10.1002/cmtd.202200009
Malig, T. C., Kumar, A., & Kurita, K. L. (2022). Online and In Situ Monitoring of the Exchange, Transmetalation, and Cross-Coupling of a Negishi Reaction. Organic Process Research & Development, 26(5), 1514–1519. https://doi.org/10.1021/acs.oprd.2c00081
Naserifar, S., Kuijpers, P. F., Wojno, S., Kádár, R., Bernin, D., & Hasani, M. (2022). In situ monitoring of cellulose etherification in solution: probing the impact of solvent composition on the synthesis of 3-allyloxy-2-hydroxypropyl-cellulose in aqueous hydroxide systems. Polymer Chemistry, 13(28), 4111–4123. https://doi.org/10.1039/d2py00231k
Talicska, C. N., O’Connell, E. C., Ward, H. W., Diaz, A., Hardink, M., Foley, D. P., Connolly, D., Girard, K. P., & Ljubicic, T. (2022). Process analytical technology (PAT): applications to flow processes for active pharmaceutical ingredient (API) development. Reaction Chemistry and Engineering, 7(6), 1419–1428. https://doi.org/10.1039/d2re00004k
Wei, B., Sharland, J. C., Blackmond, D. G., Musaev, D. G., & Davies, H. M. L. (2022). In Situ Kinetic Studies of Rh(II)-Catalyzed C–H Functionalization to Achieve High Catalyst Turnover Numbers. ACS Catalysis, 12(21), 13400–13410. https://doi.org/10.1021/acscatal.2c04115
Foth, P. J., Malig, T. C., Yu, H., Bolduc, T. G., Hein, J. E., & Sammis, G. M. (2020). Halide-Accelerated Acyl Fluoride Formation Using Sulfuryl Fluoride. Organic Letters, 22(16), 6682–6686. https://doi.org/10.1021/acs.orglett.0c02566
Hu, C., Shores, B. T., Derech, R. A., Testa, C. J., Hermant, P., Wu, W., Shvedova, K., Ramnath, A., Ismaili, L. Q. A., Su, Q., Sayin, R., Born, S. C., Takizawa, B., O’Connor, T. G., Yang, X., Ramanujam, S., & Mascia, S. (2020). Continuous reactive crystallization of an API in PFR-CSTR cascade with in-line PATs. Reaction Chemistry and Engineering, 5(10), 1950–1962. https://doi.org/10.1039/d0re00216j
Dreimann, J. M., Kohls, E., Warmeling, H., Stein, M., Guo, L., Garland, M., Dinh, T. N., & Vorholt, A. J. (2019). In situ infrared spectroscopy as a tool for monitoring molecular catalyst for hydroformylation in continuous processes. ACS Catalysis, 9(5), 4308–4319. https://doi.org/10.1021/acscatal.8b05066
Yang, L., Zhang, Y., Cheng, J., & Yang, C. (2019). Solubility and thermodynamics of polymorphic indomethacin in binary solvent mixtures. Journal of Molecular Liquids, 295, 111717. https://doi.org/10.1016/j.molliq.2019.111717
Ye, J., Jiang, Y., Sheng, T., & Sun, S. (2016). In-situ FTIR spectroscopic studies of electrocatalytic reactions and processes. Nano Energy, 29, 414–427. https://doi.org/10.1016/j.nanoen.2016.06.023
Doki, N., Seki, H., Takano, K., Asatani, H., Yokota, M., & Kubota, N. (2004). Process Control of Seeded Batch Cooling Crystallization of the Metastable α-Form Glycine Using an In-Situ ATR-FTIR Spectrometer and an In-Situ FBRM Particle Counter. Crystal Growth & Design, 4(5), 949–953. https://doi.org/10.1021/cg030070s

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