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Quantitative NMR (qNMR)
    The BIPM's qNMR facility was opened in October 2014. It results from a collaborative agreement between the BIPM and the NMIJ (Japan) for the development and application of quantitative NMR (qNMR) for organic primary calibrator comparisons. This collaborative agreement supports the BIPM's activity in coordinating key comparisons and will lead to improved qNMR analytical methods and procedures being made available to all Member States and Associates of the CGPM.

    qNMR is a potential primary measurement technique for quantifying the main component within an organic compound, and its use for rapid, SI-traceabile purity assignment of primary calibrators is becoming increasingly widespread amongst NMIs and more broadly in the organic measurement community. The current focus of the BIPM's qNMR programme is:

    • to improve qNMR methodology so that international comparability at levels of parts in 103 can be achieved for a broad range of compounds,
    • to establish and publish best-practice guidelines for performing qNMR measurements, and
    • to identify a small suite of compounds that in principle would constitute a set of Primary Internal Standards applicable to the mass fraction purity assignment by qNMR for the majority of organic compound/solvent combinations.

    The qNMR programme is expected to contribute to international guidelines for the application of "Methods for the SI Value Assignment of the Purity of Organic Compounds", currently being developed under an IUPAC project chaired by the BIPM with active participation from eleven NMIs (BAM, LGC, LNE, NIM, NIST, NMIA, NMIJ, NRC, PTB, VSL, UME) and two international organizations (IAEA and JRCGeel).

    The BIPM's quantitative NMR facility was opened in November 2014. It resulted from a collaborative agreement between the BIPM and the NMIJ (Japan) for the development and application of qNMR for organic primary calibrator comparisons. This collaborative agreement supports the BIPM's activity in coordinating key comparisons and will lead to improved qNMR analytical methods and procedures being made available to all Member States and Associates of the CGPM.

    In addition to its use for studies on the optimization of qNMR measurements, the facility is now incorporated into the characterization process for candidate materials for use in BIPM-coordinated purity comparisons. It has also been used for the characterization and purity assignment of source materials required for the Mycotoxin project and for oxytocin.

    The establishment of a qNMR laboratory at the BIPM was made possible by the donation of a 400 MHz NMR instrument from JEOL France*.












    *This acknowledgement does not constitute an endorsement of the instrument.

    On 9 June 2014 the BIPM Director, Dr Martin Milton, and the Director of the NMIJ, Dr Yukinobu Miki, signed a collaborative agreement between the NMIJ/AIST and the BIPM related to the development and application of qNMR for organic primary calibrator comparisons. This collaborative agreement will support the BIPM's activity in coordinating key comparisons and lead to improved qNMR analytical methods and procedures being made available to all Member States and Associates of the CGPM. qNMR is a potential primary measurement technique for quantifying the main component within a chemical material, and its use is becoming more widespread amongst NMIs. The current focus of the programme is to improve qNMR methodology so that international comparability at levels of parts in the 103 can be achieved for a broad range of compounds.

    The BIPM and the NMIJ have delivered the first two items of collaborative work which required an assessment of the influence of field strength on the accuracy of qNMR results, and identified potential donors to secure additional voluntary financial support for the installation of NMR equipment at the BIPM. As a result, JEOL France agreed to donate a 400 MHz NMR* instrument to the BIPM, which enabled the establishment of a qNMR facility at the BIPM.

    The NMIJ provided further support through the visiting scientist programme, with Dr Norbert Stoppacher (BIPM) undertaking a two‑month secondment at the NMIJ's qNMR facilities. Ms Tiphaine Choteau (BIPM) undertook a training course with the qNMR group at NRC Canada. The BIPM has been hosting scientists on secondment from NMIs to tork in its qNMR facility since 2015. The BIPM is actively interested in working with NMIs developing and applying qNMR methodology.

    The programme will contribute to international guidelines for the application of "Methods for the SI Value Assignment of the Purity of Organic Compounds", currently being developed under an IUPAC project chaired by the BIPM with active participation from eleven NMIs (BAM, LGC, LNE, NIM, NIST, NMIA, NMIJ, NRC, PTB, VSL, UME) and two international organizations (IAEA and IRMM).

    The most recent pure organic comparisons to be coordinated by the BIPM are CCQM-K115 (C-peptide, 2014), and CCQM‑K55.d (folic acid, 2015).



    *The instrument is donated by JEOL France; this acknowledgement does not constitute an endorsement of the instrument.

    The following NMI scientists have participated in work secondments at the BIPM, contributing to the delivery of the qNMR work programme:

    • Dr Takeshi Saito (NMIJ, Japan - 2015)
    • Dr Ting Huang (NIM, China - 2015)
    • Dr Ilker Un (UME, Turkey - 2015)
    • Dr Wei Zhang (NIM, China - 2016)
    • Dr Bruno Garrido (INMETRO, Brazil - 2016)
    • Dr Taichi Yamazaki (NMIJ, Japan - 2017)

    qNMR Internal Standard Reference Data (ISRD)

    Any laboratory performing a qNMR experiment to value assign the purity of organic compounds requires well characterized Certified Reference Materials (CRMs) to use as internal standards. Whilst many compounds could be considered as candidates for such CRMs, identifying a minimum suite of standards that would be applicable in the most common solvents for a diverse range of organic compounds provides an efficient and effective means of running a qNMR facility.

    The BIPM - NMIJ/AIST research programme has identified a set of seven compounds, shown in the table below, from which at least one would be suitable for use as a CRM in qNMR measurements for the vast majority of potential organic analyte/solvent combinations.

    As part of their validation programme the BIPM/NMIJ have cross validated the various qNMR internal standards, enabling Internal Standard Reference Data (ISRD) to be developed for each material. The reference data documents provide guidance on the use and limitations of each Internal Standard Reference Material for qNMR measurements and general recommendations for the design, implementation and treatment of data from a quantitative 1H NMR measurement calibrated using the reference materials.



    Document Reference Internal Standard Availability
    Rapport BIPM-2018/01 Maleic Acid (MA) [ISRD-01] Download here
    Rapport BIPM-2018/04 Dimethyl sulfone (DMSO2) [ISRD-02] Download here
    Rapport BIPM-2018/05 Potassium hydrogen phthalate (KHP) [ISRD-03] Download here
    Rapport BIPM-2019/01 Dimethyl terephthalate (DMTP) [ISRD-04] Download here
    Rapport BIPM-2019/02 3,5-Bistrifluoromethyl benzoic acid (BTFMBA) [ISRD-05] Download here
    Rapport BIPM-2019/03 1,4-Bistrimethylsilylbenzene (BTMSB) [ISRD-06] Download here
    Rapport BIPM-2019/04 3-Trimethylsilyl propanesulfonic acid sodium salt-d6 (DSS-d6) [ISRD-07] Download here

    Table 1: qNMR internal standard reference data documents


    * Insufficiently stable for use as an ISRM in this solvent

    Table 2. Characteristics and solubility of a suite of seven qNMR internal standards identified by the BIPM and NMIJ