fix: calibrateX didn't move the x axis in the right direction

Author: lpatiny

src/filters/x/__tests__/calibrateX.test.ts

@@ -13,7 +13,7 @@ describe('calibrateX', () => {
 
     let shifted = calibrateX(data);
     expect(shifted.data.x).toMatchCloseTo(
-      Float64Array.from([6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18]),
+      Float64Array.from([-6, -5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, 6]),
     );
     expect(shifted.data.y).toStrictEqual(data.y);
   });
@@ -81,8 +81,10 @@ describe('calibrateX', () => {
     });
     // because we look for the real maximum it is not exactly 2
     expect(shifted.data.x).toMatchCloseTo(
-      Float64Array.from([-2, -1, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]),
+      Float64Array.from([2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14]),
+    );
+    expect(shifted.data.y).toStrictEqual(
+      Float64Array.from([1, 1, 1, 1, 700, 1, 5, 1, 1, 1, 1, 1, 1]),
     );
-    expect(shifted.data.y).toStrictEqual(data.y);
   });
 });

src/filters/x/calibrateX.ts

@@ -1,6 +1,6 @@
 import { DataXY } from 'cheminfo-types';
 import { gsd, GSDOptions } from 'ml-gsd';
-import { xFindClosestIndex, xMean, xSubtract } from 'ml-spectra-processing';
+import { xFindClosestIndex, xMean, xAdd } from 'ml-spectra-processing';
 
 export interface CalibrateFilter {
   name: 'calibrateX';
@@ -68,5 +68,5 @@ export function calibrateX(
   if (peaks.length === 0) return { data };
 
   const middle = xMean(peaks.map((peak) => peak.x));
-  return { data: { x: xSubtract(data.x, targetX - middle), y: data.y } };
+  return { data: { x: xAdd(data.x, targetX - middle), y: data.y } };
 }