Final SOW MS Library QC.pdf

STATEMENT OF WORK

Quality Control of the NIST Mass Spectral Library

I. BACKGROUND

The National Institute of Standards and Technology (NIST), Material Measurement Laboratory

(MML), Biomolecular Measurement Division (BMD) in Gaithersburg, Maryland, is responsible for the development of chemical databases to accomplish NIST’s mission to carry out collection, compilation, critical evaluation, publication and sale of standard reference data in accordance with Public Law 90-396. 90th Congress, H.R. 6279, July 11, 1968. The chemical databases provide standard reference data for laboratories within NIST and the worldwide scientific community. The Mass Spectrometry Data Center (MSDC), a component of the BMD, is responsible for the development of the NIST/NIH/EPA Mass Spectral Library (“The Library”, http://www.nist.gov/srd/nist1a.cfm).

II. OBJECTIVES/PURPOSE

The contractor shall perform quality control measures to support the development of the Library.

III. SPECIFIC REQUIREMENTS

The Contractor shall complete the following tasks:

Task 1: The contractor shall evaluate electron ionization (EI) mass spectral data. Examples of evaluation methods are set forth in the attached two documents: (1) “The Critical Evaluation of a

Comprehensive Mass Spectral Library,” published in the Journal of the American Society for

Mass Spectrometry, 1999, volume 10, pages 287-299; and (2) “Mass Spectral Library Quality

Assurance by Inter-Library Comparison." Journal of The American Society for Mass

Spectrometry” 2017, volume 28. pages 733-738.

This evaluation method includes an assessment of whether the acquired spectrum is plausible given the structure of the compound. This assessment involves applications of known fragmentation rules and a comparison of the spectrum to spectra of similar compounds, such as homologs, analogs, and derivatives. NIST software will be provided to assist in this process through structure and spectrum searching. The contractor shall evaluate a minimum of 12,000 spectra during the period of performance for the base year and each option year. The contractor shall provide a monthly report on the amount of electron ionization (EI) mass spectral data evaluated via email or in MS Excel/Word format.

Task 2: The contractor shall evaluate the compound identification information that is attached to the mass spectral data from Task 1 to ensure that the chemical name, synonyms, chemical structure, and Chemical Abstract Service Registry Numbers (CASRN) are internally consistent.

The contractor shall also redraw, using commercially available chemical structure software such as ChemDraw or ChemSketch, any two-dimensional chemical structures that are not of publication quality as found in the current release of the Library (NIST23), making bonds of equal length and standard angles, and without overlapping bonds or atoms.

In cases where this is not possible due to limitations in the chemical structure software, structures shall be drawn in a manner similar to structures found in the current release of the Library

(NIST23). The Contractor shall make note that the provided structure is the best they could obtain. The contractor shall evaluate the compound identification information that is attached to the mass spectral data from Task 1 for a minimum of 12,000 spectra during the period of performance and redraw any necessary using the above guidelines for the base year and each of the option years.

The contractor shall provide a monthly report on the amount of compound information evaluated and structures redrawn via email or in MS Excel/Word format.

Task 3: All evaluation information for each spectrum shall be entered into the library using software provided by NIST. For each spectrum, this must include one of three options: accept, reject, or hold for further evaluation or measurement. Reasons for decisions or any factors affecting the spectrum quality of each spectrum must also be entered into this library using NIST software.

In addition, the library must contain any updated chemical structures. The contractor shall evaluate a minimum of 12,000 spectra during the period of performance for the base year and each of the option years. The contractor shall submit a Library for which all evaluation information for each spectrum was entered using software provided by NIST and submitted to

NIST through secure file transfer.

IV. ATTACHMENTS

1.) “The Critical Evaluation of a Comprehensive Mass Spectral Library,” published in the

Journal of the American Society for Mass Spectrometry, 1999, volume 10, pages 287-

299.

2.) “Mass Spectral Library Quality Assurance by Inter-library Comparison." Journal of The

American Society for Mass Spectrometry 2017, volume 28. pages 733-738

V. DELIVERABLES

Number/

Reference

Description Format Quantity Due Date

Task 1. Report on the amount of electron ionization (EI) mass spectral data evaluated.

Email/MS

Excel/Word One (1) Monthly After

Award to the NIST

COR and SME

Task 2. Report on the amount of compound identification information evaluated.

Email/MS

Excel/Word One (1)

Monthly After

COR and SME

Task 3. Library for which all evaluation information for each spectrum was entered using software provided by

NIST and submitted to NIST through secure file transfer.

Library in

NIST Format submitted via secure file transfer.

One (1) Monthly After

COR and SME

VI. PERFORMANCE REQUIREMENTS SUMMARY

The contractor shall submit deliverables via e-mail to the NIST Subject Matter Expert (SME) and Contracting Officer’s Representative (COR) identified within the award. The COR will provide comments via e-mail on each deliverable within 14 calendar days from receipt of a given deliverable if there are any issues with the deliverable.

The contractor shall make any needed changes to each deliverable, and submit each revised deliverable via e-mail, within 14 calendar days from receipt of comments from the COR. The

COR will provide written notification, via e-mail, to the contractor when a deliverable is accepted.

VII. PLACE OF PERFORMANCE

All services shall be performed at the contractor’s facility.

VIII. PERIOD OF PERFORMANCE

The period of performance shall be:

Base Year: 12/15/2024 – 12/14/2025

Option Year 1: 12/15/2025 – 12/14/2026

Option Year 2: 12/15/2026 – 12/14/2027

Option Year 3: 12/15/2027 – 12/14/2028

Option Year 4: 12/15/2028 – 12/14/2029

IX. GOVERNMENT-FURNISHED PROPERTY

Any property, data, and information provided by the Government during the performance of this task order remains the Government's property and shall be surrendered to the Government upon completion or termination of this requirement. Likewise, all deliverables generated under this requirement remain the property of the Government.

Upon award of this requirement, the contractor will have access to the scientific data of the Mass

Spectrometry Data Center that is necessary to fulfill this requirement. In addition, NIST software for spectrum searching will be provided to the contractor upon award of the contract.

X. CONTRACTOR’S MINIMUM QUALIFICATIONS

The Contractor personnel shall have: 1.) At least a M.S. degree in Chemistry; and 2.) A minimum of 3 years of experience in the evaluation of Electron Ionization (EI) mass spectra for inclusion in a reference library