April 2025

This database is the product of a multi-year, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library.

NIST peptide libraries are comprehensive, annotated mass spectral reference collections from various organisms and proteins useful for the rapid matching and identification of acquired MS/MS spectra. Spectra were produced by tandem mass spectrometers using liquid chromatographic separations followed by electrospray ionization. Unlike the NIST small molecule electron ionization library which contains one spectrum per molecular structure, there are several different modes of fragmentation (ion trap and ?beam-type? collision cells are currently the most commonly used fragmentation devices) that result in spectra with different, energy dependent, patterns. These result in multiple spectral libraries, distinguished by ionization mode, each of which may contain several spectra per peptide. Different libraries have also been assembled for iTRAQ-4 derivatized peptides and for phosphorylated peptides. Separating libraries by animal species reduces search time, although investigators may elect to include several species in their searches.

MassGIS created the layer from a list received in January 2025 from the MBLC of libraries that are members of the Massachusetts Library System (MLS). The list was cross-referenced to points in our Master Address Database to create this geospatial layer. This layer also includes a small subset of "special" libraries as categorized by the MBLC whose main function is to operate as a library. Many schools, hospitals, trial courts, law offices, historical societies, museums, private companies and other public and private institutions house libraries in addition to their primary operations. They are not included in this data layer. MassGIS has separate layers for some of these types of facilities. Search the MBLC Library Directory for more.More details...Map service also available.

Comprehensive dataset of 368 Libraries in Massachusetts, United States as of July, 2025. Includes verified contact information (email, phone), geocoded addresses, customer ratings, reviews, business categories, and operational details. Perfect for market research, lead generation, competitive analysis, and business intelligence. Download a complimentary sample to evaluate data quality and completeness.

The data for MSnLib are divided into several Zenodo records due to size constraints.

raw positive: 10966404
raw negative: 10967081
mzml positive and negative: 10966280
spectral libraries: 11163380

This record includes the automatically generated spectral libraries (MSnLib) within mzmine, acquired using a flow injection method on an Orbitrap ID-X instrument, for all compound libraries. There are multiple files for each compound library containing MS2 only or MSn in two data formats (.mgf or .json) for both polarities.

MS2 contains next to all MS2 spectra all pseudo MS2 spectra (a full MSn tree merged into one spectrum per compound ion). MSn contains all individual MSn stages additionally. The first number for each file highlights the library building date.

7 Compound Libraries:

• Short Name: Full name, Provider (Catalog number), total compounds (not all detected during library building)
• MCEBIO: Bioactive Compound Library, MedChemExpress (HY-L001), 10,315 compounds
• MCESAF: 5k Scaffold Library, MedChemExpress, (HY-L902), 4998 compounds
• NIHNP: NIH NPAC ACONN collection of NP, NIH/NCATS, 3988 compounds
• OTAVAPEP: Alpha-helix Peptiomimetic Library, OTAVAchemicals (a-helix-Peptido), 1298 compounds
• ENAMDISC: Discovery Diversity Set -10, Enamine (DDS-10), 10,240 compounds
• ENAMMOL: Carboxylic Acid Fragment Library + Random, Enamine and Molport, 4378 compounds
• MCEDRUG: FDA-Approved Drug Library, MedChemExpress (HY-L022), 2610 compounds

Information regarding the SPECTYPE

• no SPECTYPE or SINGLE_BEST_SCAN: Best spectrum for each precursor and energy (highest TIC)
• 'SAME_ENERGY' = Additionally, if a spectrum was acquired multiple times for a precursor with the same energy, they are merged into one spectrum only with the same energy (max. signal height used for each fragment signal).
• 'ALL_ENERGIES' = merged spectrum of all used energies (in our case 3 for each precursor, using the merged (same energy) if available).
• 'ALL_MSN_TO_PSEUDO_MS2' = mzmine merges all MSn into one pseudo MS2.

V5 fixed USIs

An implementation in Julia of a library to make programmatically available the mass absorption and other data provided in the "X-Ray Form Factor, Attenuation, and Scattering Tables - NIST Standard Reference Database 66"

GC-MS Database NIST/EPA/NIH MASS SPECTRAL LIBRARY (NIST 08) + update 2010 2.0f Apr 1 2009 x86 [2008, ENG] This library package contains the NIST 2008 Mass Spectral Library in the following manufacturer formats: 1. Agilent Chemstation (.L) (with structures) 2. NIST MS Search (compatible with most mass spectrometry software brands): Bruker; JEOL; LECO; PerkinElmer TurboMass; Thermo Electron XCalibur; Varian MS Workstation; Waters MassLynx; and other brands 3. PerkinElmer TurboMass (IDB) (with structures) 4. Shimadzu GCMS Solution (QP5000) (SPC) (no structures) 5. Waters MassLynx (IDB) (with structures) 6. Finnigan GCQ/Varian ITS-40 7. Thermo Galactic Spectral ID Includes: - Over 220,000 spectra, - Over 190,000 chemical structures, and - GC Retention Index Library, MS/MS Library - Licenses keys

Comprehensive dataset of 22 Law libraries in Massachusetts, United States as of June, 2025. Includes verified contact information (email, phone), geocoded addresses, customer ratings, reviews, business categories, and operational details. Perfect for market research, lead generation, competitive analysis, and business intelligence. Download a complimentary sample to evaluate data quality and completeness.

A library containing spectra upwards of 200,000 chemical compounds. Spectra include metabolites, peptides, contaminants, and lipids. All spectra and chemical structures are examined by professionals.

Boston Public Library locations. Shared publiclyLast updated 8/7/2024.

The RECETOX Mass Spectrum Reference Libraries is a collection of MS spectra collected from authentic compounds. Each library comprises the spectra in MSP format and an accompanying SDF database of compounds. The collection is shared under terms & conditions of CC-BY-NC.

The RECETOX Exposome HR-[EI+]-MS library is a collection of mostly anthropogenic compounds. Spectra were acquired at 70 eV on Thermo Fisher Q Exactive™ GC Orbitrap™ GC-MS/MS at 60000 resolving power.

Financial overview and grant giving statistics of Massachusetts School Library Association Inc.

In the field of environment and health studies, recent trends have focused on the identification of contaminants of emerging concern (CECs). This is a complex, challenging task, as compound databases (DBs) and mass spectral libraries (MSLs) concerning these compounds are very poor. This is particularly true for semi-polar organic contaminants that have to be derivatized prior to gas chromatography-mass spectrometry (GC-MS) analysis with electron impact ionization (EI), for which it is barely possible to find any records. In particular, there is a severe lack of datasets of GC-EI-MS spectra generated and made publicly available for the purpose of development, validation and performance evaluation of cheminformatics-assisted compound structure identification (CSI) approaches, including novel cutting-edge machine learning (ML) approaches. In order to fill in this gap, we have generated 12 datasets of GC-EI-MS spectra of trimethylsilyl (TMS) and tert-butyldimethylsilyl (TBDMS) derivatives, which can be used to support machine learning-assisted CSI and to aid in cheminformatics-assisted identification of silylated derivatives in GC-MS laboratories working in the field of environment and health. The dataset includes: - Four test datasets of raw (RAW) and processed (BS) GC-EI-MS spectra of TMS and TBDMS derivatives of CECs, given as .txt, .mgf and .msp files; - Two sets of corresponding metadata (for TMS and TBDMS derivatives), which contain the IUPAC name, exact mass, molecular formula, InChI, InChIKey, SMILES and PubChemID of each CEC and the corresponding CEC-TMS or CEC-TBDMS derivative, where available; - Metadata for four datasets of GC-EI-MS spectra of TMS derivatives derived from the NIST 17 Mass Spectral Library, including an initial dataset selected from the library and three datasets generated by applying consecutive filtering approaches. These metadata files contain common name, InChIKey, molecular formula, CAS number, exact mass, molecular weight, NIST number and ID of the GC-EI-MS spectra. TMS derivatives_0.1 refers to the original dataset derived from the NIST 17 Mass Spectral Library, TMS derivatives_1.1 to the dataset resulting after a first filtering step, TMS derivatives_2.1 after second and TMS derivatives_3.1 after third and final filtering step; and - Metadata for four datasets of GC-EI-MS spectra of TBDMS derivatives derived from the NIST 17 Mass Spectral Library, including an initial dataset selected from the library and three datasets generated by applying three consecutive filtering steps. These metadata files contain the name, InChIKey, molecular formula, CAS number, exact mass, molecular weight, the NIST number and the ID of the GC-EI-MS spectra. TBDMS derivatives_0.1 refers to the original dataset derived from the NIST 17 Mass Spectral Library, TBDMS derivative_1.1 to the dataset resulting after a first filtering step, TBDMS derivative_2.1 after second and TBDMS_3.1 after third and final filtering step.

The library consists of the GNPS library, MassBank, MoNA and Brungs et al. 's library. The library was cleaned using matchms filtering. The settings for filtering and logging can be found here as well.

Ribosomal proteins are often investigated for their structural and functional roles in ribosome function. This is of particular importance given that an ensemble of tens of ribosomal proteins cooperatively help constitute the complex molecular dance during protein translation. But, what is less often known is the phylogenetic significance of ribosomal proteins. For example, in an approach named mass spectrometry enabled microbial identification, ribosomal proteins could serve as biomarkers for peaks in mass spectrum of microbial whole cells since they are generally of high abundance in a cell. Known as a proteome database search approach where biomarker mass peaks are actively sought to help identify a microorganism, building of a comprehensive library of ribosomal proteins from different microbial species is a must. This work sought to provide the first steps towards this goal by collating a catalogue of ribosomal proteins from different microbial species from bacteria, archaea and eukaryotes. Each set of ribosomal proteins from a specific microbial species are labelled with the name of the species that help in downstream identification process. Besides protein name and amino acid sequence, each entry in the library also comprises molecular weight, number of residues, and nucleotide sequence of the ribosomal proteins, where molecular weight is critical for annotating biomarker mass peaks. Identification of biomarker mass peaks thus identify a microbial species. Overall, use of proteome database search approach for mass spectrometry-based microbial identification is hampered by lack of suitable open-source ribosomal protein database. Effort outlined in this abstract hope to kickstart the effort to collate a comprehensive ribosomal protein library of different microbial species in bacteria, archaea, and eukaryotes to help improve adoption of the fast and straightforward approach of using mass spectrometry for routine identification of common microorganisms in research and clinical settings.

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Financial overview and grant giving statistics of Central Massachusetts Regional Library System Inc

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Ricin, a protein found in castor seeds, is a lethal toxin that is designated as a category 2 select agent. Because castor seeds are easy to obtain and the toxin can be easily extracted, cases of attempted ricin poisoning are relatively common. A shotgun proteomics method for ricin identification has recently been developed (manuscript in preparation), in which ricin peptides are identified by liquid chromatography-tandem mass spectrometry (LC-MS/MS) followed by proteomics database search, and peptide-spectrum matches are verified and compared to standard spectra by a human expert. To make this process more reproducible, objective, and high-throughput, we have created a ricin spectral library for peptide identification to supplement the human review step. To construct these spectral libraries, two pure ricin samples (from a proposed standard reference material) and crude castor seed extracts were digested with trypsin and analyzed using a standard shotgun LC-MS/MS protocol. Spectral libraries were created from the filtered search results from four database search tools. The library was then used in a search using SpectraST on samples from castor seeds. Analysis showed that the spectral library search resulted in more peptides identified from crude castor seed samples compared to MS-GF+ and Sequest plus Percolator. These results suggest that computational comparison of putative ricin peptide spectra to library spectra can be an effective method of confirming the presence of ricin, and that spectral library search may be suitable to augment the more manual and subjective aspects of the currently recommended human expert review.