Converting NIST User Library to Wiley User Library

Importance of Spectral Library Format Conversion

Converting mass spectral libraries between vendor‐specific formats is essential for ensuring interoperability across different data analysis platforms. By enabling user‐generated libraries to be searched in both NIST and Wiley KnowItAll environments, laboratories can maximize the value of curated spectral data, facilitate compound identification workflows, and support collaborative research.

Objectives and Overview

This note describes a step‐by‐step procedure for converting NIST user libraries into the Wiley KnowItAll format. Key goals include:

• Exporting a NIST user library to a portable SDF file
• Importing and mapping spectral and structural fields into a Wiley database
• Ensuring data integrity and searchability in the target environment

Methodology and Instrumentation

• NIST Software Suite: Lib2NIST utility to extract user library entries into SDF format. The ASCII‐based SDF output retains chemical structure, ion peaks, intensities, and metadata fields.
• Wiley KnowItAll MineIt Module: Create a new database; import the SDF file; map SDF properties to KnowItAll fields; add implicit hydrogens; apply database compaction.

Key Results and Discussion

The procedure successfully converts non‐commercial NIST user libraries into fully searchable Wiley databases. Major considerations include:

• Field Mapping: Align COMMENT, EXACT MASS, FORMULA, ID, INCHIKEY, MS Peak Lists, Nominal Mass, Name, and NUM PEAKS between formats.
• Numeric Storage Flag: Ensure “Store as Numeric Value” remains unchecked to prevent database creation errors.
• Database Compaction: Applying standard compaction optimizes file size and performance.
• Limitations: Commercial NIST libraries are not convertible; specialty Wiley libraries require evaluation.

Benefits and Practical Applications

• Cross‐Platform Searching: Leverage the same curated spectra in both NIST and Wiley environments for comprehensive library interrogation.
• Enhanced Data Sharing: Distribute user libraries to colleagues regardless of preferred analysis software.
• Expanded Library Resources: Incorporate external collections such as MoNA EI into both formats, supporting community‐driven spectral databases.

Future Trends and Opportunities

Emerging developments may include automated scripting of the conversion workflow, cloud‐based library repositories supporting multiple vendor formats, and integration of machine learning algorithms for automated annotation and error detection. Expanding conversion tools to additional spectral data types (e.g., LC–MS/MS) will further enhance interoperability.

Conclusion

Converting NIST user libraries into the Wiley KnowItAll format empowers analytical chemists to unify spectral resources, streamline identification routines, and foster collaborative data sharing. Attention to field mapping details and software settings ensures robust database creation and reliable search performance.