MSnLib Mass spectral libraries (.mgf)

Flow injection method to acquire MSn data on an Orbitrap ID-X instrument for four different compound libraries in positive and negative ionization mode. 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. 

4 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

Information regarding the SPECTYPE

no SPECTYPE: 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.

本数据集采用流动注射分析法，在Orbitrap ID-X质谱仪上采集四种不同化合物库在正、负两种电离模式下的多级质谱（MSⁿ）数据。其中，二级质谱（MS²）数据集除包含全部二级质谱谱图外，还涵盖所有伪二级质谱（pseudo MS²）谱图——即针对每个化合物离子，将完整的多级质谱树合并为单张谱图；多级质谱（MSⁿ）数据集则额外包含所有独立的各级质谱阶段数据。

四种化合物库详情如下：
【简称】：完整名称、供应商（货号）、总化合物数量（注：并非所有化合物在文库构建过程中均被检出）
MCEBIO：生物活性化合物文库，MedChemExpress（货号HY-L001），共计10315种化合物
MCESAF：5k骨架文库，MedChemExpress（货号HY-L902），共计4998种化合物
NIHNP：美国国立卫生研究院国家转化科学促进中心（NIH/NCATS）NPAC ACONN天然产物集，共计3988种化合物
OTAVAPEP：α-螺旋拟肽文库，OTAVAchemicals（货号a-helix-Peptido），共计1298种化合物

关于SPECTYPE参数的说明：
- 未指定SPECTYPE：为每个前体离子及碰撞能量选取最优谱图，即总离子流强度（Total Ion Current, TIC）最高的谱图
- 'SAME_ENERGY'：若同一前体离子在相同碰撞能量下多次采集谱图，则仅将其合并为单张同能量谱图，片段信号采用各次采集的最大信号强度值
- 'ALL_ENERGIES'：将所有使用的碰撞能量下采集的谱图合并为单张谱图；本研究中每个前体离子采用3种碰撞能量，若存在同能量合并后的谱图则优先采用
- 'ALL_MSN_TO_PSEUDO_MS2'：通过mzmine软件将所有多级质谱（MSⁿ）数据合并为单张伪二级质谱谱图