How to quickly index the mass to charge spectrum

DASAPT 4.1.10 can index a mass-to-charge peak in a few clicks and write it into the RRNG.

Index one peak

1. Load a reconstruction so the mass-to-charge histogram is visible.
2. Right-click the peak and choose Indexing. The matching element is selected on the periodic table, and that peak is checked in the list.
3. Each selected element has a checkbox and an atom-count box. Charge 1+, 2+ and 3+ choose which charge states are listed. Mixed ions adds combinations from those counts (Fe = 2 and O = 1 gives Fe2O).
4. Check a row in the peak list. DASAPT adds that peak to the RRNG and covers the measured peak width, not a thin line at the centroid.
5. Click Update analysis so the 3D view uses the new ranges. Save RRNG or Export RRNG writes the file.

Right-click inside a peak that already has a range and choose Indexing or Identify peak to replace that assignment. Identify peak is the same search with a maximum atom count.

Overlay on / Overlay off shows or hides the indexing marks on the spectrum. The element selection stays. Generate RRNG writes every peak in the list.

Ion type list

Ions of the same element stay in one group (H, H2 and H3 under H). The group title is only the element name. Each peak under it shows mass-to-charge on the left, for example 13.5 Al++. Right-click a peak to delete it, or right-click the group title to delete that whole element.

中文

DASAPT 4.1.10 可以在质谱上快速标峰并写入 RRNG。

标一个峰

1. 载入重构，让 mass-to-charge 直方图显示出来。
2. 在峰上右键，选 Indexing。周期表会选中对应元素，列表里对应的峰也会勾上。
3. 每个已选元素旁边有复选框和原子数。电荷勾选 1+、2+、3+。勾上 Mixed ions 时，按各自原子数组合离子（Fe = 2、O = 1 得到 Fe2O）。
4. 在峰列表里勾选一行。这一行会按测到的峰宽写入 RRNG，而不是只在峰尖留一条细线。
5. 点 Update analysis，三维视图才按新范围着色。需要保存文件时用 Save RRNG 或 Export RRNG。

如果这个峰已经有范围，在范围内右键再选 Indexing 或 Identify peak，会改掉原来的标定，而不是再加一条。Identify peak 是同一套查找，并可以设置原子数上限。

Overlay on / Overlay off 只开关质谱上的标峰线，已选元素还在。Generate RRNG 会把列表里的峰写成 RRNG 文件。

Ion type

同一种元素归在一组（H、H2、H3 都在 H 下面）。组标题只写元素名。下面每一条左边是质荷比，例如 13.5 Al++。在某一条上右键可删除这一条；在组标题上右键可删除这一种元素的全部范围。